1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid

2.1.2 InChI

InChI=1S/C24H35N7O8/c1-14(32)28-16(10-7-11-27-23(25)30-24(39)26-2)21(36)31(3)18(12-15-8-5-4-6-9-15)20(35)29-17(22(37)38)13-19(33)34/h4-6,8-9,16-18H,7,10-13H2,1-3H3,(H,28,32)(H,29,35)(H,33,34)(H,37,38)(H4,25,26,27,30,39)/t16-,17-,18-/m0/s1

2.1.3 InChI Key

UFMHANUUWPWJKF-BZSNNMDCSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Tripeptide

2. Bdbm81342

3. Q27467107

2.3 Create Date

2008-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₅N₇O₈
Molecular Weight	549.6 g/mol
XLogP3	-0.7
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	15
Exact Mass	549.25471110 g/mol
Monoisotopic Mass	549.25471110 g/mol
Topological Polar Surface Area	233 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	920
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Tripeptide

Tripeptide

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