(2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C27H38N4O8S — CID 18632164

IUPAC(2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESNCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIInChI=1S/C27H38N4O8S/c28-12-13-40-16-20(30-27(38)39-15-17-6-2-1-3-7-17)24(33)29-19(25(34)35)10-11-23(32)31-21-9-5-4-8-18(21)14-22(31)26(36)37/h1-3,6-7,18-22H,4-5,8-16,28H2,(H,29,33)(H,30,38)(H,34,35)(H,36,37)/t18-,19+,20-,21-,22-/m0/s1
InChIKeyYUOWHXCICQPWKG-WIYBCGNWSA-N
MW578.69 g/mol
LogP1.57
Rot. Bonds14

About (2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 18632164) has the molecular formula C27H38N4O8S and a molecular weight of 578.69 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID18632164
Molecular FormulaC27H38N4O8S
Molecular Weight578.69 g/mol
Exact Mass578.24
IUPAC Name(2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESNCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIInChI=1S/C27H38N4O8S/c28-12-13-40-16-20(30-27(38)39-15-17-6-2-1-3-7-17)24(33)29-19(25(34)35)10-11-23(32)31-21-9-5-4-8-18(21)14-22(31)26(36)37/h1-3,6-7,18-22H,4-5,8-16,28H2,(H,29,33)(H,30,38)(H,34,35)(H,36,37)/t18-,19+,20-,21-,22-/m0/s1
InChIKeyYUOWHXCICQPWKG-WIYBCGNWSA-N
XLogP1.57
TPSA188.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.69
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aS,7aS)-1-[(4R)-4-carboxy-4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(2-piperazin-1-ylethoxy)propanoyl]amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 14620263
(2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(3-chloro-2-pyridinyl)methoxycarbonylamino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 70052184
(2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 15631137
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
(2S)-1-[(2S)-2-[(2-benzylsulfanyl-1-carboxyethyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67852331
3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 113235906
3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103878892
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 3008170
(2S,3aR,7aS)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 45359124
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 18632164) is (2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is NCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O.
What is the InChIKey of (2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is YUOWHXCICQPWKG-WIYBCGNWSA-N. The full InChI is InChI=1S/C27H38N4O8S/c28-12-13-40-16-20(30-27(38)39-15-17-6-2-1-3-7-17)24(33)29-19(25(34)35)10-11-23(32)31-21-9-5-4-8-18(21)14-22(31)26(36)37/h1-3,6-7,18-22H,4-5,8-16,28H2,(H,29,33)(H,30,38)(H,34,35)(H,36,37)/t18-,19+,20-,21-,22-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 578.69 g/mol, XLogP of 1.57, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(4R)-4-[[(2R)-3-(2-aminoethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 18632164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).