(2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide

C29H44N4O5 — CID 87697773

IUPAC(2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(CNC(=O)[C@H](CC1CCCC1)CN(O)C=O)CC(=O)N1CCC(NC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C29H44N4O5/c1-29(2,20-30-28(37)24(19-33(38)21-34)16-22-10-6-7-11-22)18-27(36)32-14-12-25(13-15-32)31-26(35)17-23-8-4-3-5-9-23/h3-5,8-9,21-22,24-25,38H,6-7,10-20H2,1-2H3,(H,30,37)(H,31,35)/t24-/m1/s1
InChIKeyZRQNZOZRMWKQQS-XMMPIXPASA-N
MW528.69 g/mol
LogP2.91
Rot. Bonds13

About (2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide

(2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide (PubChem CID 87697773) has the molecular formula C29H44N4O5 and a molecular weight of 528.69 g/mol. Its IUPAC name is (2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide
PubChem CID87697773
Molecular FormulaC29H44N4O5
Molecular Weight528.69 g/mol
Exact Mass528.33
IUPAC Name(2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(CNC(=O)[C@H](CC1CCCC1)CN(O)C=O)CC(=O)N1CCC(NC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C29H44N4O5/c1-29(2,20-30-28(37)24(19-33(38)21-34)16-22-10-6-7-11-22)18-27(36)32-14-12-25(13-15-32)31-26(35)17-23-8-4-3-5-9-23/h3-5,8-9,21-22,24-25,38H,6-7,10-20H2,1-2H3,(H,30,37)(H,31,35)/t24-/m1/s1
InChIKeyZRQNZOZRMWKQQS-XMMPIXPASA-N
XLogP2.91
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[(2R)-2-(cyclopentylmethyl)-3-oxo-3-[2-(2-phenylacetyl)pyrazolidin-1-yl]propyl]-N-hydroxyformamide
CID 56683894
(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butan-2-yl]-N'-hydroxybutanediamide
CID 11962306
N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide
CID 72567596
benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate
CID 58893016
2-chloro-N-[1-(2-phenylacetyl)piperidin-4-yl]propanamide
CID 108564353
N-[1-(2-phenylacetyl)piperidin-4-yl]propanamide
CID 110820721
4-cyano-N-[1-[2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide
CID 72567617
4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide
CID 59808828
4-oxo-N-[1-(2-phenylacetyl)piperidin-4-yl]pentanamide
CID 108558031
4-[(2-phenylacetyl)amino]-N-propan-2-ylpiperidine-1-carboxamide
CID 110822348
(2S)-N-[(2R)-1-[4-[(4-acetamidophenyl)methylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 91173682
benzyl N-[4-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-4-oxobutyl]carbamate
CID 68594622

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide (CID 87697773) is (2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide is CC(C)(CNC(=O)[C@H](CC1CCCC1)CN(O)C=O)CC(=O)N1CCC(NC(=O)Cc2ccccc2)CC1.
What is the InChIKey of (2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is ZRQNZOZRMWKQQS-XMMPIXPASA-N. The full InChI is InChI=1S/C29H44N4O5/c1-29(2,20-30-28(37)24(19-33(38)21-34)16-22-10-6-7-11-22)18-27(36)32-14-12-25(13-15-32)31-26(35)17-23-8-4-3-5-9-23/h3-5,8-9,21-22,24-25,38H,6-7,10-20H2,1-2H3,(H,30,37)(H,31,35)/t24-/m1/s1.
What are the key properties of (2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide?
(2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 528.69 g/mol, XLogP of 2.91, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 87697773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).