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Technical details about Tripeptide, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
1. Also known as: Tripeptide, Bdbm81342, Q27467107
Molecular Formula
C24H35N7O8
Molecular Weight
549.6  g/mol
InChI Key
UFMHANUUWPWJKF-BZSNNMDCSA-N

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 Weight 549.6 g/mol
Molecular Formula C24H35N7O8
XLogP3-0.7
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Exact Mass549.25471110 g/mol
Monoisotopic Mass549.25471110 g/mol
Topological Polar Surface Area233 Ų
Heavy Atom Count39
Formal Charge0
Complexity920
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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