1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide

2.1.2 InChI

InChI=1S/C35H56N10O15/c1-13(36)29(54)41-22(12-46)32(57)43-26(16(4)49)34(59)45-27(17(5)50)35(60)44-25(15(3)48)33(58)40-21(11-23(37)52)30(55)39-20(10-18-6-8-19(51)9-7-18)31(56)42-24(14(2)47)28(38)53/h6-9,13-17,20-22,24-27,46-51H,10-12,36H2,1-5H3,(H2,37,52)(H2,38,53)(H,39,55)(H,40,58)(H,41,54)(H,42,56)(H,43,57)(H,44,60)(H,45,59)/t13-,14?,15?,16?,17?,20+,21+,22+,24+,25+,26+,27+/m1/s1

2.1.3 InChI Key

AKWRNBWMGFUAMF-LHSRRKKVSA-N

2.1.4 Canonical SMILES

CC(C(C(=O)N)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C)N)O

2.1.5 Isomeric SMILES

C[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)O)C(=O)N)N

2.2 Create Date

2013-04-14

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₅₆N₁₀O₁₅
Molecular Weight	856.9 g/mol
XLogP3	-6.9
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	24
Exact Mass	856.39266112 g/mol
Monoisotopic Mass	856.39266112 g/mol
Topological Polar Surface Area	437 Å²
Heavy Atom Count	60
Formal Charge	0
Complexity	1530
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

D-Ala1 Peptide T Amide

D-Ala1 Peptide T Amide

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