(3S)-7-amino-3-[[2-[[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-2-oxoheptanoic acid

C25H42N4O7 — CID 11049487

IUPAC(3S)-7-amino-3-[[2-[[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-2-oxoheptanoic acid
SMILESNCCCC[C@H](NC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1)C(=O)C(=O)O
InChIInChI=1S/C25H42N4O7/c26-13-7-6-12-19(23(33)25(35)36)28-21(30)16-29(18-10-4-5-11-18)24(34)20(27-15-22(31)32)14-17-8-2-1-3-9-17/h17-20,27H,1-16,26H2,(H,28,30)(H,31,32)(H,35,36)/t19-,20+/m0/s1
InChIKeyBKVHHNCGQAGLEV-VQTJNVASSA-N
MW510.63 g/mol
LogP1.04
Rot. Bonds16

About (3S)-7-amino-3-[[2-[[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-2-oxoheptanoic acid

(3S)-7-amino-3-[[2-[[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-2-oxoheptanoic acid (PubChem CID 11049487) has the molecular formula C25H42N4O7 and a molecular weight of 510.63 g/mol. Its IUPAC name is (3S)-7-amino-3-[[2-[[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-2-oxoheptanoic acid.

Molecular Properties

Compound Name(3S)-7-amino-3-[[2-[[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-2-oxoheptanoic acid
PubChem CID11049487
Molecular FormulaC25H42N4O7
Molecular Weight510.63 g/mol
Exact Mass510.31
IUPAC Name(3S)-7-amino-3-[[2-[[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-2-oxoheptanoic acid
SMILESNCCCC[C@H](NC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1)C(=O)C(=O)O
InChIInChI=1S/C25H42N4O7/c26-13-7-6-12-19(23(33)25(35)36)28-21(30)16-29(18-10-4-5-11-18)24(34)20(27-15-22(31)32)14-17-8-2-1-3-9-17/h17-20,27H,1-16,26H2,(H,28,30)(H,31,32)(H,35,36)/t19-,20+/m0/s1
InChIKeyBKVHHNCGQAGLEV-VQTJNVASSA-N
XLogP1.04
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 51.04
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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Related Compounds

(2S)-6-amino-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoic acid
CID 444447
(2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetamido]-4-methylpentanamido]-2-oxohexanamido}acetamido)-2-cyclopentylacetic acid
CID 6481512
7-Amino-3-{[1-(2-amino-3-cyclohexyl-propionyl)-pyrrolidine-2-carbonyl]-amino}-2-oxo-heptanoic acid
CID 10862803
7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexyl-propionyl]-octahydro-indole-2-carbonyl}-amino)-2-oxo-heptanoic acid
CID 10864452
7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexyl-propionyl]-2,5-dihydro-1H-pyrrole-2-carbonyl}-amino)-2-oxo-heptanoic acid
CID 10885309
7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexyl-propionyl]-pyrrolidine-2-carbonyl}-amino)-2-oxo-heptanoic acid
CID 10885344
7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexyl-propionyl]-azetidine-2-carbonyl}-amino)-2-oxo-heptanoic acid
CID 10939595
7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexyl-propionyl]-piperidine-2-carbonyl}-amino)-2-oxo-heptanoic acid
CID 11813042
7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexyl-propionyl]-pyrrolidine-2-carbonyl}-amino)-2-oxo-heptanoic acid isopropyl ester
CID 9914780
7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexyl-propionyl]-3,3-dimethyl-pyrrolidine-2-carbonyl}-amino)-2-oxo-heptanoic acid
CID 10929318
(S)-N-((R)-1-Carboxy-2-cyclopentyl-ethyl)-3-{2-[ethyl-(4-piperidin-4-yl-butyryl)-amino]-acetylamino}-succinamic acid
CID 44318124
Pentalysine
CID 159869

Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-3-[[2-[[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-2-oxoheptanoic acid?
The IUPAC name of (3S)-7-amino-3-[[2-[[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-2-oxoheptanoic acid (CID 11049487) is (3S)-7-amino-3-[[2-[[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-2-oxoheptanoic acid.
What is the SMILES notation for (3S)-7-amino-3-[[2-[[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-2-oxoheptanoic acid?
The canonical SMILES for (3S)-7-amino-3-[[2-[[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-2-oxoheptanoic acid is NCCCC[C@H](NC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1)C(=O)C(=O)O.
What is the InChIKey of (3S)-7-amino-3-[[2-[[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-2-oxoheptanoic acid?
The InChIKey is BKVHHNCGQAGLEV-VQTJNVASSA-N. The full InChI is InChI=1S/C25H42N4O7/c26-13-7-6-12-19(23(33)25(35)36)28-21(30)16-29(18-10-4-5-11-18)24(34)20(27-15-22(31)32)14-17-8-2-1-3-9-17/h17-20,27H,1-16,26H2,(H,28,30)(H,31,32)(H,35,36)/t19-,20+/m0/s1.
What are the key properties of (3S)-7-amino-3-[[2-[[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-2-oxoheptanoic acid?
(3S)-7-amino-3-[[2-[[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-2-oxoheptanoic acid has a molecular weight of 510.63 g/mol, XLogP of 1.04, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-3-[[2-[[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-cyclopentylamino]acetyl]amino]-2-oxoheptanoic acid is sourced from PubChem (CID 11049487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).