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

C23H38N4O7 — CID 10885344

IUPAC(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O
InChIInChI=1S/C23H38N4O7/c24-11-5-4-9-16(20(30)23(33)34)26-21(31)18-10-6-12-27(18)22(32)17(25-14-19(28)29)13-15-7-2-1-3-8-15/h15-18,25H,1-14,24H2,(H,26,31)(H,28,29)(H,33,34)/t16-,17+,18-/m0/s1
InChIKeyOCAIFHUWTIDPNU-KSZLIROESA-N
MW482.58 g/mol
LogP0.26
Rot. Bonds14

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

(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid (PubChem CID 10885344) has the molecular formula C23H38N4O7 and a molecular weight of 482.58 g/mol. Its IUPAC name is (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid.

Molecular Properties

Compound Name(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid
PubChem CID10885344
Molecular FormulaC23H38N4O7
Molecular Weight482.58 g/mol
Exact Mass482.27
IUPAC Name(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O
InChIInChI=1S/C23H38N4O7/c24-11-5-4-9-16(20(30)23(33)34)26-21(31)18-10-6-12-27(18)22(32)17(25-14-19(28)29)13-15-7-2-1-3-8-15/h15-18,25H,1-14,24H2,(H,26,31)(H,28,29)(H,33,34)/t16-,17+,18-/m0/s1
InChIKeyOCAIFHUWTIDPNU-KSZLIROESA-N
XLogP0.26
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 50.26
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]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid?
The IUPAC name of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid (CID 10885344) is (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid.
What is the SMILES notation for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid?
The canonical SMILES for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid is NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=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]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid?
The InChIKey is OCAIFHUWTIDPNU-KSZLIROESA-N. The full InChI is InChI=1S/C23H38N4O7/c24-11-5-4-9-16(20(30)23(33)34)26-21(31)18-10-6-12-27(18)22(32)17(25-14-19(28)29)13-15-7-2-1-3-8-15/h15-18,25H,1-14,24H2,(H,26,31)(H,28,29)(H,33,34)/t16-,17+,18-/m0/s1.
What are the key properties of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid?
(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid has a molecular weight of 482.58 g/mol, XLogP of 0.26, 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]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid is sourced from PubChem (CID 10885344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).