(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

C27H38ClN5O8 — CID 70052184

About (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

(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 (PubChem CID 70052184) has the molecular formula C27H38ClN5O8 and a molecular weight of 596.08 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 70052184
• Molecular Formula: C27H38ClN5O8
• Molecular Weight: 596.08 g/mol
• Exact Mass: 595.24
• IUPAC Name: (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
• SMILES: NCCCC[C@H](NC(=O)OCc1ncccc1Cl)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
• InChI: InChI=1S/C27H38ClN5O8/c28-17-7-5-13-30-20(17)15-41-27(40)32-18(8-3-4-12-29)24(35)31-19(25(36)37)10-11-23(34)33-21-9-2-1-6-16(21)14-22(33)26(38)39/h5,7,13,16,18-19,21-22H,1-4,6,8-12,14-15,29H2,(H,31,35)(H,32,40)(H,36,37)(H,38,39)/t16-,18-,19+,21-,22-/m0/s1
• InChIKey: UTSYCUROQHWPLD-PYDYAWQMSA-N
• XLogP: 2.05
• TPSA: 201.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.08
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is NCCCC[C@H](NC(=O)OCc1ncccc1Cl)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-[[(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?

The InChIKey is UTSYCUROQHWPLD-PYDYAWQMSA-N. The full InChI is InChI=1S/C27H38ClN5O8/c28-17-7-5-13-30-20(17)15-41-27(40)32-18(8-3-4-12-29)24(35)31-19(25(36)37)10-11-23(34)33-21-9-2-1-6-16(21)14-22(33)26(38)39/h5,7,13,16,18-19,21-22H,1-4,6,8-12,14-15,29H2,(H,31,35)(H,32,40)(H,36,37)(H,38,39)/t16-,18-,19+,21-,22-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 596.08 g/mol, XLogP of 2.05, 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-[[(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 is sourced from PubChem (CID 70052184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).