(2S,3S)-2-[[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-N-hydroxy-3-methylpentanamide

C27H37N3O5S — CID 162676719

IUPAC(2S,3S)-2-[[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-N-hydroxy-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C2CCCCC2)cc1)C(=O)NO
InChIInChI=1S/C27H37N3O5S/c1-3-19(2)25(27(32)29-33)28-26(31)24(18-20-10-6-4-7-11-20)30-36(34,35)23-16-14-22(15-17-23)21-12-8-5-9-13-21/h4,6-7,10-11,14-17,19,21,24-25,30,33H,3,5,8-9,12-13,18H2,1-2H3,(H,28,31)(H,29,32)/t19-,24-,25-/m0/s1
InChIKeyXMZGZGJPEGLQMX-LQGLAIQGSA-N
MW515.68 g/mol
LogP3.66
Rot. Bonds11

About (2S,3S)-2-[[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-N-hydroxy-3-methylpentanamide

(2S,3S)-2-[[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-N-hydroxy-3-methylpentanamide (PubChem CID 162676719) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-N-hydroxy-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-N-hydroxy-3-methylpentanamide
PubChem CID162676719
Molecular FormulaC27H37N3O5S
Molecular Weight515.68 g/mol
Exact Mass515.25
IUPAC Name(2S,3S)-2-[[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-N-hydroxy-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C2CCCCC2)cc1)C(=O)NO
InChIInChI=1S/C27H37N3O5S/c1-3-19(2)25(27(32)29-33)28-26(31)24(18-20-10-6-4-7-11-20)30-36(34,35)23-16-14-22(15-17-23)21-12-8-5-9-13-21/h4,6-7,10-11,14-17,19,21,24-25,30,33H,3,5,8-9,12-13,18H2,1-2H3,(H,28,31)(H,29,32)/t19-,24-,25-/m0/s1
InChIKeyXMZGZGJPEGLQMX-LQGLAIQGSA-N
XLogP3.66
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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,3S)-2-[[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-N-hydroxy-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-N-hydroxy-3-methylpentanamide (CID 162676719) is (2S,3S)-2-[[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-N-hydroxy-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-N-hydroxy-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-N-hydroxy-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C2CCCCC2)cc1)C(=O)NO.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-N-hydroxy-3-methylpentanamide?
The InChIKey is XMZGZGJPEGLQMX-LQGLAIQGSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-3-19(2)25(27(32)29-33)28-26(31)24(18-20-10-6-4-7-11-20)30-36(34,35)23-16-14-22(15-17-23)21-12-8-5-9-13-21/h4,6-7,10-11,14-17,19,21,24-25,30,33H,3,5,8-9,12-13,18H2,1-2H3,(H,28,31)(H,29,32)/t19-,24-,25-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-N-hydroxy-3-methylpentanamide?
(2S,3S)-2-[[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-N-hydroxy-3-methylpentanamide has a molecular weight of 515.68 g/mol, XLogP of 3.66, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-N-hydroxy-3-methylpentanamide is sourced from PubChem (CID 162676719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).