Also known as: Adegrapepimut-s, Dsr-131617, 1252802-98-4, Adegramotide [inn], Adegrapepimut-s [usan], Unii-4xq7w02eq0

Molecular Formula

C₈₇H₁₂₃N₁₉O₂₄

Molecular Weight

1819.0 g/mol

InChI Key

QMUKFZMAYHSADK-MZDDNWLQSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

2.1.2 InChI

InChI=1S/C87H123N19O24/c1-44(2)33-58(100-83(125)71(46(5)6)103-82(124)66-24-17-30-104(66)84(126)49(9)94-74(116)56(88)37-53-39-89-57-22-15-14-21-55(53)57)77(119)99-61(38-70(112)113)78(120)98-60(35-51-19-12-11-13-20-51)76(118)95-50(10)85(127)106-32-18-25-67(106)86(128)105-31-16-23-65(105)81(123)91-40-68(110)92-47(7)72(114)102-64(43-108)79(121)93-48(8)73(115)97-59(36-52-26-28-54(109)29-27-52)75(117)90-41-69(111)96-63(42-107)80(122)101-62(87(129)130)34-45(3)4/h11-15,19-22,26-29,39,44-50,56,58-67,71,89,107-109H,16-18,23-25,30-38,40-43,88H2,1-10H3,(H,90,117)(H,91,123)(H,92,110)(H,93,121)(H,94,116)(H,95,118)(H,96,111)(H,97,115)(H,98,120)(H,99,119)(H,100,125)(H,101,122)(H,102,114)(H,103,124)(H,112,113)(H,129,130)/t47-,48-,49-,50-,56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,71-/m0/s1

2.1.3 InChI Key

QMUKFZMAYHSADK-MZDDNWLQSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NCC(=O)NC(C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(C)NC(=O)C(CC6=CNC7=CC=CC=C76)N

2.1.5 Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](C)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Adegrapepimut-s

2. Dsr-131617

3. 1252802-98-4

4. Adegramotide [inn]

5. Adegrapepimut-s [usan]

6. Unii-4xq7w02eq0

7. 4xq7w02eq0

8. Chembl3989952

9. Dtxsid701337273

10. Human Wilms Tumor Protein (wt33)-(34-51)-peptide

11. Trp-ala-pro-val-leu-asp-phe-ala-pro-pro-gly-ala-ser-ala-tyr-gly-ser-leu

12. L-leucine, L-tryptophyl-l-alanyl-l-prolyl-l-valyl-l-leucyl-l-alpha-aspartyl-l-phenylalanyl-l-alanyl-l-prolyl-l-prolylglycyl-l-alanyl-l-seryl-l-alanyl-l-tyrosylglycyl-l-seryl-

2.3 Create Date

2016-08-16

3 Chemical and Physical Properties

Molecular Formula	C₈₇H₁₂₃N₁₉O₂₄
Molecular Weight	1819.0 g/mol
XLogP3	-2
Hydrogen Bond Donor Count	21
Hydrogen Bond Acceptor Count	25
Rotatable Bond Count	47
Exact Mass	1817.89883587 g/mol
Monoisotopic Mass	1817.89883587 g/mol
Topological Polar Surface Area	645 Å²
Heavy Atom Count	130
Formal Charge	0
Complexity	3970
Isotope Atom Count	0
Defined Atom Stereocenter Count	16
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Adegramotide

Adegramotide

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