(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid

C24H40N4O7 — CID 11813042

IUPAC(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O
InChIInChI=1S/C24H40N4O7/c25-12-6-4-10-17(21(31)24(34)35)27-22(32)19-11-5-7-13-28(19)23(33)18(26-15-20(29)30)14-16-8-2-1-3-9-16/h16-19,26H,1-15,25H2,(H,27,32)(H,29,30)(H,34,35)/t17-,18+,19-/m0/s1
InChIKeySXEPQMCBOLFWSB-OTWHNJEPSA-N
MW496.61 g/mol
LogP0.65
Rot. Bonds14

About (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid

(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid (PubChem CID 11813042) has the molecular formula C24H40N4O7 and a molecular weight of 496.61 g/mol. Its IUPAC name is (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid.

Molecular Properties

Compound Name(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid
PubChem CID11813042
Molecular FormulaC24H40N4O7
Molecular Weight496.61 g/mol
Exact Mass496.29
IUPAC Name(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O
InChIInChI=1S/C24H40N4O7/c25-12-6-4-10-17(21(31)24(34)35)27-22(32)19-11-5-7-13-28(19)23(33)18(26-15-20(29)30)14-16-8-2-1-3-9-16/h16-19,26H,1-15,25H2,(H,27,32)(H,29,30)(H,34,35)/t17-,18+,19-/m0/s1
InChIKeySXEPQMCBOLFWSB-OTWHNJEPSA-N
XLogP0.65
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 50.65
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'}

Analyze (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid?
The IUPAC name of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid (CID 11813042) is (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid.
What is the SMILES notation for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid?
The canonical SMILES for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid is NCCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=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]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid?
The InChIKey is SXEPQMCBOLFWSB-OTWHNJEPSA-N. The full InChI is InChI=1S/C24H40N4O7/c25-12-6-4-10-17(21(31)24(34)35)27-22(32)19-11-5-7-13-28(19)23(33)18(26-15-20(29)30)14-16-8-2-1-3-9-16/h16-19,26H,1-15,25H2,(H,27,32)(H,29,30)(H,34,35)/t17-,18+,19-/m0/s1.
What are the key properties of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid?
(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid has a molecular weight of 496.61 g/mol, XLogP of 0.65, 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]piperidine-2-carbonyl]amino]-2-oxoheptanoic acid is sourced from PubChem (CID 11813042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).