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

C30H46N4O6 — CID 58628941

IUPAC(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N,3,3-trimethylbutanamide
SMILESCOc1ccc(C(=O)N2CCC(N(C)C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C30H46N4O6/c1-30(2,3)26(31-27(36)23(19-34(39)20-35)18-21-8-6-7-9-21)29(38)32(4)24-14-16-33(17-15-24)28(37)22-10-12-25(40-5)13-11-22/h10-13,20-21,23-24,26,39H,6-9,14-19H2,1-5H3,(H,31,36)/t23-,26-/m1/s1
InChIKeyUJYGLDMHSUEUED-ZEQKJWHPSA-N
MW558.72 g/mol
LogP3.33
Rot. Bonds11

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

(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N,3,3-trimethylbutanamide (PubChem CID 58628941) has the molecular formula C30H46N4O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N,3,3-trimethylbutanamide
PubChem CID58628941
Molecular FormulaC30H46N4O6
Molecular Weight558.72 g/mol
Exact Mass558.34
IUPAC Name(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N,3,3-trimethylbutanamide
SMILESCOc1ccc(C(=O)N2CCC(N(C)C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C30H46N4O6/c1-30(2,3)26(31-27(36)23(19-34(39)20-35)18-21-8-6-7-9-21)29(38)32(4)24-14-16-33(17-15-24)28(37)22-10-12-25(40-5)13-11-22/h10-13,20-21,23-24,26,39H,6-9,14-19H2,1-5H3,(H,31,36)/t23-,26-/m1/s1
InChIKeyUJYGLDMHSUEUED-ZEQKJWHPSA-N
XLogP3.33
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 53.33
H-Bond Donors ≤ 52
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)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N,3,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N,3,3-trimethylbutanamide (CID 58628941) is (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(4-methoxybenzoyl)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-(4-methoxybenzoyl)piperidin-4-yl]-N,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N,3,3-trimethylbutanamide is COc1ccc(C(=O)N2CCC(N(C)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)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N,3,3-trimethylbutanamide?
The InChIKey is UJYGLDMHSUEUED-ZEQKJWHPSA-N. The full InChI is InChI=1S/C30H46N4O6/c1-30(2,3)26(31-27(36)23(19-34(39)20-35)18-21-8-6-7-9-21)29(38)32(4)24-14-16-33(17-15-24)28(37)22-10-12-25(40-5)13-11-22/h10-13,20-21,23-24,26,39H,6-9,14-19H2,1-5H3,(H,31,36)/t23-,26-/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N,3,3-trimethylbutanamide?
(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N,3,3-trimethylbutanamide has a molecular weight of 558.72 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-methoxybenzoyl)piperidin-4-yl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 58628941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).