(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid

C23H36N4O7 — CID 10885309

IUPAC(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O
InChIInChI=1S/C23H36N4O7/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/h6,10,15-18,25H,1-5,7-9,11-14,24H2,(H,26,31)(H,28,29)(H,33,34)/t16-,17+,18-/m0/s1
InChIKeyITQNWOLLNYNACX-KSZLIROESA-N
MW480.56 g/mol
LogP0.03
Rot. Bonds14

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

(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid (PubChem CID 10885309) has the molecular formula C23H36N4O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid.

Molecular Properties

Compound Name(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid
PubChem CID10885309
Molecular FormulaC23H36N4O7
Molecular Weight480.56 g/mol
Exact Mass480.26
IUPAC Name(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O
InChIInChI=1S/C23H36N4O7/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/h6,10,15-18,25H,1-5,7-9,11-14,24H2,(H,26,31)(H,28,29)(H,33,34)/t16-,17+,18-/m0/s1
InChIKeyITQNWOLLNYNACX-KSZLIROESA-N
XLogP0.03
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 50.03
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid with MolForge

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Related Compounds

7-Amino-3-(2-{[2-(carboxymethyl-amino)-3-cyclohexyl-propionyl]-cyclopentyl-amino}-acetylamino)-2-oxo-heptanoic acid
CID 11049487
2-[[1-(2-Carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 67603779
(3R)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid
CID 10073885
(3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid
CID 11028816
2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[[(3S)-2-hydroxy-1-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 11039765
(3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 11136177

Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid?
The IUPAC name of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid (CID 10885309) is (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid.
What is the SMILES notation for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid?
The canonical SMILES for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid is NCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=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]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid?
The InChIKey is ITQNWOLLNYNACX-KSZLIROESA-N. The full InChI is InChI=1S/C23H36N4O7/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/h6,10,15-18,25H,1-5,7-9,11-14,24H2,(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]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid?
(3S)-7-amino-3-[[(2S)-1-[(2R)-2-(carboxymethylamino)-3-cyclohexylpropanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid has a molecular weight of 480.56 g/mol, XLogP of 0.03, 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]-2,5-dihydropyrrole-2-carbonyl]amino]-2-oxoheptanoic acid is sourced from PubChem (CID 10885309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).