N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide

C30H37N3O4S — CID 10098656

IUPACN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide
SMILESCS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)c1
InChIInChI=1S/C30H37N3O4S/c1-38(36,37)33(26-17-9-4-10-18-26)27-19-11-14-24(21-27)30(35)32-28(20-23-12-5-2-6-13-23)29(34)22-31-25-15-7-3-8-16-25/h2,4-6,9-14,17-19,21,25,28-29,31,34H,3,7-8,15-16,20,22H2,1H3,(H,32,35)/t28-,29+/m0/s1
InChIKeyFEOZKBJQAROHID-URLMMPGGSA-N
MW535.71 g/mol
LogP4.41
Rot. Bonds11

About N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide (PubChem CID 10098656) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide
PubChem CID10098656
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC NameN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide
SMILESCS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)c1
InChIInChI=1S/C30H37N3O4S/c1-38(36,37)33(26-17-9-4-10-18-26)27-19-11-14-24(21-27)30(35)32-28(20-23-12-5-2-6-13-23)29(34)22-31-25-15-7-3-8-16-25/h2,4-6,9-14,17-19,21,25,28-29,31,34H,3,7-8,15-16,20,22H2,1H3,(H,32,35)/t28-,29+/m0/s1
InChIKeyFEOZKBJQAROHID-URLMMPGGSA-N
XLogP4.41
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide?
The IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide (CID 10098656) is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide.
What is the SMILES notation for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide?
The canonical SMILES for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide is CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)c1.
What is the InChIKey of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide?
The InChIKey is FEOZKBJQAROHID-URLMMPGGSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-38(36,37)33(26-17-9-4-10-18-26)27-19-11-14-24(21-27)30(35)32-28(20-23-12-5-2-6-13-23)29(34)22-31-25-15-7-3-8-16-25/h2,4-6,9-14,17-19,21,25,28-29,31,34H,3,7-8,15-16,20,22H2,1H3,(H,32,35)/t28-,29+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide?
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide has a molecular weight of 535.71 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide is sourced from PubChem (CID 10098656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).