(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxoheptanoic acid

C27H44N4O7 — CID 10864452

IUPAC(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxoheptanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O
InChIInChI=1S/C27H44N4O7/c28-13-7-6-11-19(24(34)27(37)38)30-25(35)22-15-18-10-4-5-12-21(18)31(22)26(36)20(29-16-23(32)33)14-17-8-2-1-3-9-17/h17-22,29H,1-16,28H2,(H,30,35)(H,32,33)(H,37,38)/t18?,19-,20+,21?,22-/m0/s1
InChIKeyYSBBODNHDOIMAM-HHEBOYGLSA-N
MW536.67 g/mol
LogP1.43
Rot. Bonds14

About (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxoheptanoic acid

(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxoheptanoic acid (PubChem CID 10864452) has the molecular formula C27H44N4O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxoheptanoic acid.

Molecular Properties

Compound Name(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxoheptanoic acid
PubChem CID10864452
Molecular FormulaC27H44N4O7
Molecular Weight536.67 g/mol
Exact Mass536.32
IUPAC Name(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxoheptanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O
InChIInChI=1S/C27H44N4O7/c28-13-7-6-11-19(24(34)27(37)38)30-25(35)22-15-18-10-4-5-12-21(18)31(22)26(36)20(29-16-23(32)33)14-17-8-2-1-3-9-17/h17-22,29H,1-16,28H2,(H,30,35)(H,32,33)(H,37,38)/t18?,19-,20+,21?,22-/m0/s1
InChIKeyYSBBODNHDOIMAM-HHEBOYGLSA-N
XLogP1.43
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxoheptanoic acid?
The IUPAC name of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxoheptanoic acid (CID 10864452) is (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxoheptanoic acid.
What is the SMILES notation for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxoheptanoic acid?
The canonical SMILES for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxoheptanoic acid is NCCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O.
What is the InChIKey of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxoheptanoic acid?
The InChIKey is YSBBODNHDOIMAM-HHEBOYGLSA-N. The full InChI is InChI=1S/C27H44N4O7/c28-13-7-6-11-19(24(34)27(37)38)30-25(35)22-15-18-10-4-5-12-21(18)31(22)26(36)20(29-16-23(32)33)14-17-8-2-1-3-9-17/h17-22,29H,1-16,28H2,(H,30,35)(H,32,33)(H,37,38)/t18?,19-,20+,21?,22-/m0/s1.
What are the key properties of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxoheptanoic acid?
(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxoheptanoic acid has a molecular weight of 536.67 g/mol, XLogP of 1.43, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxoheptanoic acid is sourced from PubChem (CID 10864452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).