(3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid

C30H32ClN3O6 — CID 158998036

IUPAC(3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid
SMILESN#CC1(c2cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c3cc(O)cc(CC4=NCC(O)CC4)c3)c2)CCC1
InChIInChI=1S/C30H32ClN3O6/c31-23-10-19(9-22(14-23)30(17-32)4-1-5-30)20(13-28(38)39)11-27(37)16-34-29(40)21-6-18(8-26(36)12-21)7-24-2-3-25(35)15-33-24/h6,8-10,12,14,20,25,35-36H,1-5,7,11,13,15-16H2,(H,34,40)(H,38,39)/t20-,25?/m0/s1
InChIKeyZAPLZRDHHSGYNH-JINQPTGOSA-N
MW566.05 g/mol
LogP4.08
Rot. Bonds11

About (3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid

(3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid (PubChem CID 158998036) has the molecular formula C30H32ClN3O6 and a molecular weight of 566.05 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid
PubChem CID158998036
Molecular FormulaC30H32ClN3O6
Molecular Weight566.05 g/mol
Exact Mass565.20
IUPAC Name(3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid
SMILESN#CC1(c2cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c3cc(O)cc(CC4=NCC(O)CC4)c3)c2)CCC1
InChIInChI=1S/C30H32ClN3O6/c31-23-10-19(9-22(14-23)30(17-32)4-1-5-30)20(13-28(38)39)11-27(37)16-34-29(40)21-6-18(8-26(36)12-21)7-24-2-3-25(35)15-33-24/h6,8-10,12,14,20,25,35-36H,1-5,7,11,13,15-16H2,(H,34,40)(H,38,39)/t20-,25?/m0/s1
InChIKeyZAPLZRDHHSGYNH-JINQPTGOSA-N
XLogP4.08
TPSA160.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.05
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-[(4R)-4-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzamide;(3S)-3-[3-chloro-5-(1-cyanocyclohexyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5-oxohexanoic acid
CID 157384383
(3S)-3-[3-chloro-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid
CID 159170487
(3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid)
CID 158985506
(3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-5-oxohexanoic acid
CID 159824191
(3S)-3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 130198063
(4S)-4-[3-chloro-5-(1-cyanocyclopropyl)phenyl]-4-[[2-[[5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-2-oxobutanoic acid
CID 130350011
4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid
CID 59897800
(3S)-3-[3-chloro-5-(difluoromethyl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 130198068
N-[(4R)-4-[3-bromo-5-(difluoromethyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide;N-[(4R)-4-[3-bromo-5-(trifluoromethyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide;N-[(4R)-4-[3-chloro-5-(difluoromethyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide;N-[(4R)-4-(3,5-dibromophenyl)-2-oxohexyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide
CID 158945624
ethyl 3-amino-3-(3-methylbenzene-5-id-1-yl)propanoate;ethyl 6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoate;3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetic acid;6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoic acid;tris(yttrium)
CID 162134644
N-[(4R)-4-(3-bromo-5-chlorophenyl)-2-oxohexyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide;N-[(4R)-4-(3-bromo-5-chlorophenyl)-2-oxohexyl]-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide;N-[(4R)-4-[3-bromo-5-(difluoromethyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide;N-[(4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide;N-[(4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxohexyl]-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide
CID 167671593
(3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 130177149

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid (CID 158998036) is (3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid is N#CC1(c2cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c3cc(O)cc(CC4=NCC(O)CC4)c3)c2)CCC1.
What is the InChIKey of (3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid?
The InChIKey is ZAPLZRDHHSGYNH-JINQPTGOSA-N. The full InChI is InChI=1S/C30H32ClN3O6/c31-23-10-19(9-22(14-23)30(17-32)4-1-5-30)20(13-28(38)39)11-27(37)16-34-29(40)21-6-18(8-26(36)12-21)7-24-2-3-25(35)15-33-24/h6,8-10,12,14,20,25,35-36H,1-5,7,11,13,15-16H2,(H,34,40)(H,38,39)/t20-,25?/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid?
(3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid has a molecular weight of 566.05 g/mol, XLogP of 4.08, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 158998036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).