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

C25H42N4O7 — CID 10929318

IUPAC(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid
SMILESCC1(C)CCN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)C(=O)O
InChIInChI=1S/C25H42N4O7/c1-25(2)11-13-29(21(25)22(33)28-17(10-6-7-12-26)20(32)24(35)36)23(34)18(27-15-19(30)31)14-16-8-4-3-5-9-16/h16-18,21,27H,3-15,26H2,1-2H3,(H,28,33)(H,30,31)(H,35,36)/t17-,18+,21+/m0/s1
InChIKeyQRPCKZKAIDYUFX-WAOWUJCRSA-N
MW510.63 g/mol
LogP0.89
Rot. Bonds14

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

(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid (PubChem CID 10929318) has the molecular formula C25H42N4O7 and a molecular weight of 510.63 g/mol. Its IUPAC name is (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid.

Molecular Properties

Compound Name(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid
PubChem CID10929318
Molecular FormulaC25H42N4O7
Molecular Weight510.63 g/mol
Exact Mass510.31
IUPAC Name(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid
SMILESCC1(C)CCN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)C(=O)O
InChIInChI=1S/C25H42N4O7/c1-25(2)11-13-29(21(25)22(33)28-17(10-6-7-12-26)20(32)24(35)36)23(34)18(27-15-19(30)31)14-16-8-4-3-5-9-16/h16-18,21,27H,3-15,26H2,1-2H3,(H,28,33)(H,30,31)(H,35,36)/t17-,18+,21+/m0/s1
InChIKeyQRPCKZKAIDYUFX-WAOWUJCRSA-N
XLogP0.89
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 50.89
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]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid?
The IUPAC name of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid (CID 10929318) is (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid.
What is the SMILES notation for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid?
The canonical SMILES for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid is CC1(C)CCN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)C(=O)O.
What is the InChIKey of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid?
The InChIKey is QRPCKZKAIDYUFX-WAOWUJCRSA-N. The full InChI is InChI=1S/C25H42N4O7/c1-25(2)11-13-29(21(25)22(33)28-17(10-6-7-12-26)20(32)24(35)36)23(34)18(27-15-19(30)31)14-16-8-4-3-5-9-16/h16-18,21,27H,3-15,26H2,1-2H3,(H,28,33)(H,30,31)(H,35,36)/t17-,18+,21+/m0/s1.
What are the key properties of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid?
(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid has a molecular weight of 510.63 g/mol, XLogP of 0.89, 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]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid is sourced from PubChem (CID 10929318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).