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3-Piperidinecarboxylic acid, 1-((2R)-2-((2-amino-2-methyl-1-oxopropyl)amino)-3-(1H-indol-3-yl)-1-oxopropyl)-3-(phenylmethyl)-, ethyl ester, (3S)-

HCID 9875705
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Basic information

CAS
170842-48-5
Standard SMILES
CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIKey
QNGCLIBDFQODIR-RNAHPLFWSA-N
Molecular formula
C30H38N4O4
Average molar mass
518.6 g/mol
Monoisotopic mass
518.28930571

Names & identifiers

Preferred name
3-Piperidinecarboxylic acid, 1-((2R)-2-((2-amino-2-methyl-1-oxopropyl)amino)-3-(1H-indol-3-yl)-1-oxopropyl)-3-(phenylmethyl)-, ethyl ester, (3S)-
IUPAC
ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carboxylate

Names & synonyms

KA8UGJ5WPLL-163540L163540170842-48-53-Piperidinecarboxylic acid, 1-((2R)-2-((2-amino-2-methyl-1-oxopropyl)amino)-3-(1H-indol-3-yl)-1-oxopropyl)-3-(phenylmethyl)-, ethyl ester, (3S)-(-)-L-163540(3S)-3-Piperidinecarboxylic acid, 1-(N-(2-methylalanyl)-D-tryptophyl)-3-(phenylmethyl)-, ethyl ester, (S)-3-Piperidinecarboxylic acid, 1-(2-methylalanyl-D-tryptophyl)-3-(phenylmethyl)-, ethyl ester, (3S)-Ethyl (3S)-1-((2R)-2-(2-amino-2-methylpropanamido)-3-(1H-indol-3-yl)propanoyl)-3-benzylpiperidine-3-carboxylateUNII-KA8UGJ5WPLCHEMBL79263SCHEMBL6435527
Show more names
SCHEMBL299588211-[2(r)-(2-amino-2-methylpropionylamino)-3-(1h-indol-3-yl)propionyl]-3(s)-benzyl-piperidine-3-carboxylic acid ethyl ester

Database identifiers

CAS
170842-48-5
PubChem CID
9875705
ChEMBL
CHEMBL79263
UNII
KA8UGJ5WPL
Nikkaji
J997.962J

Properties

Computed structural properties

XLogP
3.4
Topological polar surface area
118 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
5
Rotatable bonds
10
Heavy atoms
38
Formal charge
0
Complexity
842

Related reactions

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