N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide

C29H42N4O4S — CID 24878895

IUPACN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C29H42N4O4S/c1-2-30-25-18-23(19-26(20-25)33-15-9-10-16-38(33,36)37)29(35)32-27(17-22-11-5-3-6-12-22)28(34)21-31-24-13-7-4-8-14-24/h3,5-6,11-12,18-20,24,27-28,30-31,34H,2,4,7-10,13-17,21H2,1H3,(H,32,35)/t27-,28+/m0/s1
InChIKeyPKMPPUBHPJPCRL-WUFINQPMSA-N
MW542.75 g/mol
LogP3.67
Rot. Bonds11

About N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (PubChem CID 24878895) has the molecular formula C29H42N4O4S and a molecular weight of 542.75 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
PubChem CID24878895
Molecular FormulaC29H42N4O4S
Molecular Weight542.75 g/mol
Exact Mass542.29
IUPAC NameN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C29H42N4O4S/c1-2-30-25-18-23(19-26(20-25)33-15-9-10-16-38(33,36)37)29(35)32-27(17-22-11-5-3-6-12-22)28(34)21-31-24-13-7-4-8-14-24/h3,5-6,11-12,18-20,24,27-28,30-31,34H,2,4,7-10,13-17,21H2,1H3,(H,32,35)/t27-,28+/m0/s1
InChIKeyPKMPPUBHPJPCRL-WUFINQPMSA-N
XLogP3.67
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.75
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?
The IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (CID 24878895) is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.
What is the SMILES notation for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?
The canonical SMILES for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)cc(N2CCCCS2(=O)=O)c1.
What is the InChIKey of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?
The InChIKey is PKMPPUBHPJPCRL-WUFINQPMSA-N. The full InChI is InChI=1S/C29H42N4O4S/c1-2-30-25-18-23(19-26(20-25)33-15-9-10-16-38(33,36)37)29(35)32-27(17-22-11-5-3-6-12-22)28(34)21-31-24-13-7-4-8-14-24/h3,5-6,11-12,18-20,24,27-28,30-31,34H,2,4,7-10,13-17,21H2,1H3,(H,32,35)/t27-,28+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide has a molecular weight of 542.75 g/mol, XLogP of 3.67, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is sourced from PubChem (CID 24878895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).