1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid

2.1.2 InChI

InChI=1S/C72H115N19O26/c1-5-37(4)59(91-68(112)47(23-30-57(100)101)80-60(104)39(75)17-28-55(96)97)71(115)87-41(16-10-12-32-74)62(106)82-44(20-26-53(78)94)65(109)88-48(33-36(2)3)69(113)85-43(19-25-52(77)93)64(108)83-45(21-27-54(79)95)66(110)89-49(34-38-13-7-6-8-14-38)70(114)86-42(18-24-51(76)92)63(107)81-40(15-9-11-31-73)61(105)84-46(22-29-56(98)99)67(111)90-50(72(116)117)35-58(102)103/h6-8,13-14,36-37,39-50,59H,5,9-12,15-35,73-75H2,1-4H3,(H2,76,92)(H2,77,93)(H2,78,94)(H2,79,95)(H,80,104)(H,81,107)(H,82,106)(H,83,108)(H,84,105)(H,85,113)(H,86,114)(H,87,115)(H,88,109)(H,89,110)(H,90,111)(H,91,112)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,116,117)/t37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,59-/m0/s1

2.1.3 InChI Key

KRUDMDRUCBIVNL-YQTHJOICSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)N

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N

2.2 Create Date

2015-12-18

3 Chemical and Physical Properties

Molecular Formula	C₇₂H₁₁₅N₁₉O₂₆
Molecular Weight	1662.8 g/mol
XLogP3	-13.9
Hydrogen Bond Donor Count	24
Hydrogen Bond Acceptor Count	29
Rotatable Bond Count	62
Exact Mass	1661.82606485 g/mol
Monoisotopic Mass	1661.82606485 g/mol
Topological Polar Surface Area	786 Å²
Heavy Atom Count	117
Formal Charge	0
Complexity	3430
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Interferon Beta(42-54)[Human]

Interferon Beta(42-54)[Human]

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