2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid

C29H33Cl2N5O6S — CID 70850037

IUPAC2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CCC(C(=O)O)=N2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H33Cl2N5O6S/c1-43(41,42)34-22-8-4-5-9-24(22)36-26(20-11-10-17(30)16-21(20)31)25(18-6-2-3-7-19(18)28(36)38)27(37)32-13-15-35-14-12-23(33-35)29(39)40/h2-3,6-7,10-11,16,22,24-26,34H,4-5,8-9,12-15H2,1H3,(H,32,37)(H,39,40)/t22-,24-,25+,26-/m0/s1
InChIKeyNWBJIZOLTAENMS-MNPUUQGPSA-N
MW650.59 g/mol
LogP3.40
Rot. Bonds9

About 2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid

2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 70850037) has the molecular formula C29H33Cl2N5O6S and a molecular weight of 650.59 g/mol. Its IUPAC name is 2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID70850037
Molecular FormulaC29H33Cl2N5O6S
Molecular Weight650.59 g/mol
Exact Mass649.15
IUPAC Name2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CCC(C(=O)O)=N2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H33Cl2N5O6S/c1-43(41,42)34-22-8-4-5-9-24(22)36-26(20-11-10-17(30)16-21(20)31)25(18-6-2-3-7-19(18)28(36)38)27(37)32-13-15-35-14-12-23(33-35)29(39)40/h2-3,6-7,10-11,16,22,24-26,34H,4-5,8-9,12-15H2,1H3,(H,32,37)(H,39,40)/t22-,24-,25+,26-/m0/s1
InChIKeyNWBJIZOLTAENMS-MNPUUQGPSA-N
XLogP3.40
TPSA148.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.59
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of 2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid (CID 70850037) is 2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CCC(C(=O)O)=N2)[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is NWBJIZOLTAENMS-MNPUUQGPSA-N. The full InChI is InChI=1S/C29H33Cl2N5O6S/c1-43(41,42)34-22-8-4-5-9-24(22)36-26(20-11-10-17(30)16-21(20)31)25(18-6-2-3-7-19(18)28(36)38)27(37)32-13-15-35-14-12-23(33-35)29(39)40/h2-3,6-7,10-11,16,22,24-26,34H,4-5,8-9,12-15H2,1H3,(H,32,37)(H,39,40)/t22-,24-,25+,26-/m0/s1.
What are the key properties of 2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid?
2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 650.59 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 70850037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).