(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

C30H47N5O5 — CID 91173682

IUPAC(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
SMILESCC(=O)Nc1ccc(CNC2CCN(C(=O)[C@H](NC(=O)[C@@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C30H47N5O5/c1-21(37)32-26-11-9-23(10-12-26)18-31-25-13-15-34(16-14-25)29(39)27(30(2,3)4)33-28(38)24(19-35(40)20-36)17-22-7-5-6-8-22/h9-12,20,22,24-25,27,31,40H,5-8,13-19H2,1-4H3,(H,32,37)(H,33,38)/t24-,27-/m0/s1
InChIKeyQASTZYCNABWIFR-IGKIAQTJSA-N
MW557.74 g/mol
LogP3.30
Rot. Bonds12

About (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

(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 (PubChem CID 91173682) has the molecular formula C30H47N5O5 and a molecular weight of 557.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91173682
Molecular FormulaC30H47N5O5
Molecular Weight557.74 g/mol
Exact Mass557.36
IUPAC Name(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
SMILESCC(=O)Nc1ccc(CNC2CCN(C(=O)[C@H](NC(=O)[C@@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C30H47N5O5/c1-21(37)32-26-11-9-23(10-12-26)18-31-25-13-15-34(16-14-25)29(39)27(30(2,3)4)33-28(38)24(19-35(40)20-36)17-22-7-5-6-8-22/h9-12,20,22,24-25,27,31,40H,5-8,13-19H2,1-4H3,(H,32,37)(H,33,38)/t24-,27-/m0/s1
InChIKeyQASTZYCNABWIFR-IGKIAQTJSA-N
XLogP3.30
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.74
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)Nc1ccc(CNC2CCN(C(=O)[C@H](NC(=O)[C@@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of (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?
The InChIKey is QASTZYCNABWIFR-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H47N5O5/c1-21(37)32-26-11-9-23(10-12-26)18-31-25-13-15-34(16-14-25)29(39)27(30(2,3)4)33-28(38)24(19-35(40)20-36)17-22-7-5-6-8-22/h9-12,20,22,24-25,27,31,40H,5-8,13-19H2,1-4H3,(H,32,37)(H,33,38)/t24-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 557.74 g/mol, XLogP of 3.30, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91173682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).