N-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide

C31H38N2O6S — CID 56973522

IUPACN-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide
SMILESCOc1ccc(S(=O)(=O)N(CC2CCCCC2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2)cc1
InChIInChI=1S/C31H38N2O6S/c1-39-27-15-17-28(18-16-27)40(37,38)33(21-24-11-6-3-7-12-24)22-30(35)29(19-23-9-4-2-5-10-23)32-31(36)25-13-8-14-26(34)20-25/h2,4-5,8-10,13-18,20,24,29-30,34-35H,3,6-7,11-12,19,21-22H2,1H3,(H,32,36)/t29-,30+/m0/s1
InChIKeySYWUYTFGNQDWGW-XZWHSSHBSA-N
MW566.72 g/mol
LogP4.37
Rot. Bonds12

About N-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide

N-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide (PubChem CID 56973522) has the molecular formula C31H38N2O6S and a molecular weight of 566.72 g/mol. Its IUPAC name is N-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide
PubChem CID56973522
Molecular FormulaC31H38N2O6S
Molecular Weight566.72 g/mol
Exact Mass566.25
IUPAC NameN-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide
SMILESCOc1ccc(S(=O)(=O)N(CC2CCCCC2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2)cc1
InChIInChI=1S/C31H38N2O6S/c1-39-27-15-17-28(18-16-27)40(37,38)33(21-24-11-6-3-7-12-24)22-30(35)29(19-23-9-4-2-5-10-23)32-31(36)25-13-8-14-26(34)20-25/h2,4-5,8-10,13-18,20,24,29-30,34-35H,3,6-7,11-12,19,21-22H2,1H3,(H,32,36)/t29-,30+/m0/s1
InChIKeySYWUYTFGNQDWGW-XZWHSSHBSA-N
XLogP4.37
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.72
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide?
The IUPAC name of N-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide (CID 56973522) is N-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide.
What is the SMILES notation for N-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide?
The canonical SMILES for N-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide is COc1ccc(S(=O)(=O)N(CC2CCCCC2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2)cc1.
What is the InChIKey of N-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide?
The InChIKey is SYWUYTFGNQDWGW-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H38N2O6S/c1-39-27-15-17-28(18-16-27)40(37,38)33(21-24-11-6-3-7-12-24)22-30(35)29(19-23-9-4-2-5-10-23)32-31(36)25-13-8-14-26(34)20-25/h2,4-5,8-10,13-18,20,24,29-30,34-35H,3,6-7,11-12,19,21-22H2,1H3,(H,32,36)/t29-,30+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide?
N-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide has a molecular weight of 566.72 g/mol, XLogP of 4.37, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide is sourced from PubChem (CID 56973522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).