(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide

C28H46N6O5 — CID 58628935

IUPAC(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide
SMILESCc1cc(C(=O)N2CCC(N(C)C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)nn1C
InChIInChI=1S/C28H46N6O5/c1-19-15-23(30-32(19)6)26(37)33-13-11-22(12-14-33)31(5)27(38)24(28(2,3)4)29-25(36)21(17-34(39)18-35)16-20-9-7-8-10-20/h15,18,20-22,24,39H,7-14,16-17H2,1-6H3,(H,29,36)/t21-,24-/m1/s1
InChIKeyIJFYTSIJBXIAMC-ZJSXRUAMSA-N
MW546.71 g/mol
LogP2.37
Rot. Bonds10

About (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide

(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide (PubChem CID 58628935) has the molecular formula C28H46N6O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide
PubChem CID58628935
Molecular FormulaC28H46N6O5
Molecular Weight546.71 g/mol
Exact Mass546.35
IUPAC Name(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide
SMILESCc1cc(C(=O)N2CCC(N(C)C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)nn1C
InChIInChI=1S/C28H46N6O5/c1-19-15-23(30-32(19)6)26(37)33-13-11-22(12-14-33)31(5)27(38)24(28(2,3)4)29-25(36)21(17-34(39)18-35)16-20-9-7-8-10-20/h15,18,20-22,24,39H,7-14,16-17H2,1-6H3,(H,29,36)/t21-,24-/m1/s1
InChIKeyIJFYTSIJBXIAMC-ZJSXRUAMSA-N
XLogP2.37
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 52.37
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide (CID 58628935) is (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide is Cc1cc(C(=O)N2CCC(N(C)C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)nn1C.
What is the InChIKey of (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide?
The InChIKey is IJFYTSIJBXIAMC-ZJSXRUAMSA-N. The full InChI is InChI=1S/C28H46N6O5/c1-19-15-23(30-32(19)6)26(37)33-13-11-22(12-14-33)31(5)27(38)24(28(2,3)4)29-25(36)21(17-34(39)18-35)16-20-9-7-8-10-20/h15,18,20-22,24,39H,7-14,16-17H2,1-6H3,(H,29,36)/t21-,24-/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide?
(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide has a molecular weight of 546.71 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 58628935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).