(2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide

C27H39N5O5 — CID 88927838

IUPAC(2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide
SMILESCCN1CCN(c2ccc(C(=O)NC(=O)[C@@H]3CCCN3C(=O)C(CN(O)C=O)C3CCCC3)cc2)CC1
InChIInChI=1S/C27H39N5O5/c1-2-29-14-16-30(17-15-29)22-11-9-21(10-12-22)25(34)28-26(35)24-8-5-13-32(24)27(36)23(18-31(37)19-33)20-6-3-4-7-20/h9-12,19-20,23-24,37H,2-8,13-18H2,1H3,(H,28,34,35)/t23?,24-/m0/s1
InChIKeyWCLZUFMFMIJWSQ-CGAIIQECSA-N
MW513.64 g/mol
LogP1.73
Rot. Bonds9

About (2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide

(2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 88927838) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is (2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide
PubChem CID88927838
Molecular FormulaC27H39N5O5
Molecular Weight513.64 g/mol
Exact Mass513.30
IUPAC Name(2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide
SMILESCCN1CCN(c2ccc(C(=O)NC(=O)[C@@H]3CCCN3C(=O)C(CN(O)C=O)C3CCCC3)cc2)CC1
InChIInChI=1S/C27H39N5O5/c1-2-29-14-16-30(17-15-29)22-11-9-21(10-12-22)25(34)28-26(35)24-8-5-13-32(24)27(36)23(18-31(37)19-33)20-6-3-4-7-20/h9-12,19-20,23-24,37H,2-8,13-18H2,1H3,(H,28,34,35)/t23?,24-/m0/s1
InChIKeyWCLZUFMFMIJWSQ-CGAIIQECSA-N
XLogP1.73
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]pyridine-4-carboxamide
CID 87353973
(2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-2-carboxamide
CID 88927987
N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide
CID 88927964
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
CID 25189255
(2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide
CID 158975566
(2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide
CID 89331750
(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(cyclopropanecarbonylamino)methyl]pyrrolidine-2-carboxamide
CID 16755320
(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 174645250
4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide
CID 59808828
4-cyano-N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide
CID 72567617
trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 981803
(2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide
CID 94621419

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide (CID 88927838) is (2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide is CCN1CCN(c2ccc(C(=O)NC(=O)[C@@H]3CCCN3C(=O)C(CN(O)C=O)C3CCCC3)cc2)CC1.
What is the InChIKey of (2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is WCLZUFMFMIJWSQ-CGAIIQECSA-N. The full InChI is InChI=1S/C27H39N5O5/c1-2-29-14-16-30(17-15-29)22-11-9-21(10-12-22)25(34)28-26(35)24-8-5-13-32(24)27(36)23(18-31(37)19-33)20-6-3-4-7-20/h9-12,19-20,23-24,37H,2-8,13-18H2,1H3,(H,28,34,35)/t23?,24-/m0/s1.
What are the key properties of (2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 88927838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).