1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C71H112N20O22S/c1-35(2)24-44(83-63(105)46(26-37(5)6)85-66(108)49(29-55(74)97)87-65(107)48(28-39-15-17-40(95)18-16-39)86-67(109)51(32-92)89-58(100)41(72)21-23-114-7)59(101)79-31-57(99)80-47(27-38-12-9-8-10-13-38)64(106)84-45(25-36(3)4)62(104)82-43(19-20-54(73)96)61(103)81-42(14-11-22-78-71(76)77)60(102)90-53(34-94)69(111)91-52(33-93)68(110)88-50(70(112)113)30-56(75)98/h8-10,12-13,15-18,35-37,41-53,92-95H,11,14,19-34,72H2,1-7H3,(H2,73,96)(H2,74,97)(H2,75,98)(H,79,101)(H,80,99)(H,81,103)(H,82,104)(H,83,105)(H,84,106)(H,85,108)(H,86,109)(H,87,107)(H,88,110)(H,89,100)(H,90,102)(H,91,111)(H,112,113)(H4,76,77,78)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1

2.1.3 InChI Key

NYPBUIRPTYXDBF-JUNIVEESSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CCSC)N

2.1.5 Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)N

2.2 Create Date

2015-12-18

3 Chemical and Physical Properties

Molecular Formula	C₇₁H₁₁₂N₂₀O₂₂S
Molecular Weight	1629.8 g/mol
XLogP3	-7.8
Hydrogen Bond Donor Count	24
Hydrogen Bond Acceptor Count	25
Rotatable Bond Count	54
Exact Mass	1628.79807645 g/mol
Monoisotopic Mass	1628.79807645 g/mol
Topological Polar Surface Area	742 Å²
Heavy Atom Count	114
Formal Charge	0
Complexity	3260
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Interferon Beta(1-14)[Human]

Interferon Beta(1-14)[Human]

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