N-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide

C30H36ClN3O3 — CID 57080445

IUPACN-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide
SMILESCNC(=O)[C@H](CC1CCCCC1)C[C@H](O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C30H36ClN3O3/c1-32-29(36)23(15-20-7-3-2-4-8-20)18-28(35)27(16-21-11-13-25(31)14-12-21)34-30(37)24-17-22-9-5-6-10-26(22)33-19-24/h5-6,9-14,17,19-20,23,27-28,35H,2-4,7-8,15-16,18H2,1H3,(H,32,36)(H,34,37)/t23-,27+,28+/m1/s1
InChIKeyNFTDPWUFBSEJEI-UIUQJESISA-N
MW522.09 g/mol
LogP5.31
Rot. Bonds10

About N-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide

N-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide (PubChem CID 57080445) has the molecular formula C30H36ClN3O3 and a molecular weight of 522.09 g/mol. Its IUPAC name is N-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide
PubChem CID57080445
Molecular FormulaC30H36ClN3O3
Molecular Weight522.09 g/mol
Exact Mass521.24
IUPAC NameN-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide
SMILESCNC(=O)[C@H](CC1CCCCC1)C[C@H](O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C30H36ClN3O3/c1-32-29(36)23(15-20-7-3-2-4-8-20)18-28(35)27(16-21-11-13-25(31)14-12-21)34-30(37)24-17-22-9-5-6-10-26(22)33-19-24/h5-6,9-14,17,19-20,23,27-28,35H,2-4,7-8,15-16,18H2,1H3,(H,32,36)(H,34,37)/t23-,27+,28+/m1/s1
InChIKeyNFTDPWUFBSEJEI-UIUQJESISA-N
XLogP5.31
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.09
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide 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,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide?
The IUPAC name of N-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide (CID 57080445) is N-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide is CNC(=O)[C@H](CC1CCCCC1)C[C@H](O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cnc2ccccc2c1.
What is the InChIKey of N-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide?
The InChIKey is NFTDPWUFBSEJEI-UIUQJESISA-N. The full InChI is InChI=1S/C30H36ClN3O3/c1-32-29(36)23(15-20-7-3-2-4-8-20)18-28(35)27(16-21-11-13-25(31)14-12-21)34-30(37)24-17-22-9-5-6-10-26(22)33-19-24/h5-6,9-14,17,19-20,23,27-28,35H,2-4,7-8,15-16,18H2,1H3,(H,32,36)(H,34,37)/t23-,27+,28+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide?
N-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide has a molecular weight of 522.09 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-1-(4-chlorophenyl)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]quinoline-3-carboxamide is sourced from PubChem (CID 57080445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).