6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid

C25H28ClN7O5S — CID 89080762

IUPAC6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid
SMILESCN(C)C(=O)[C@H]1CC[C@H](NC(=S)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2cc3c(cn2)CN(C(=O)O)C3)C1
InChIInChI=1S/C25H28ClN7O5S/c1-32(2)24(36)13-3-5-17(30-23(39)22(35)31-20-6-4-16(26)10-28-20)18(7-13)29-21(34)19-8-14-11-33(25(37)38)12-15(14)9-27-19/h4,6,8-10,13,17-18H,3,5,7,11-12H2,1-2H3,(H,29,34)(H,30,39)(H,37,38)(H,28,31,35)/t13-,17-,18+/m0/s1
InChIKeySYDLOJXCVAJAGV-DOPJRALCSA-N
MW574.06 g/mol
LogP2.03
Rot. Bonds5

About 6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid

6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid (PubChem CID 89080762) has the molecular formula C25H28ClN7O5S and a molecular weight of 574.06 g/mol. Its IUPAC name is 6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid
PubChem CID89080762
Molecular FormulaC25H28ClN7O5S
Molecular Weight574.06 g/mol
Exact Mass573.16
IUPAC Name6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid
SMILESCN(C)C(=O)[C@H]1CC[C@H](NC(=S)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2cc3c(cn2)CN(C(=O)O)C3)C1
InChIInChI=1S/C25H28ClN7O5S/c1-32(2)24(36)13-3-5-17(30-23(39)22(35)31-20-6-4-16(26)10-28-20)18(7-13)29-21(34)19-8-14-11-33(25(37)38)12-15(14)9-27-19/h4,6,8-10,13,17-18H,3,5,7,11-12H2,1-2H3,(H,29,34)(H,30,39)(H,37,38)(H,28,31,35)/t13-,17-,18+/m0/s1
InChIKeySYDLOJXCVAJAGV-DOPJRALCSA-N
XLogP2.03
TPSA156.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.06
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid with MolForge

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Related Compounds

N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride
CID 68590714
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
CID 11541559
N'-(5-chloro-2-pyridinyl)-N-[4-(dimethylcarbamoyl)-2-(methanesulfonamido)cyclohexyl]oxamide
CID 175687289
2-[[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 67056833
N-[5-(dimethylcarbamoyl)-2-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 23135496
N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 87252196
N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethanethioyl]amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 87513112
N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 91500931
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
CID 88880390
N-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 59676955
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-5-oxido-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carbonyl)amino]cyclohexyl]oxamide
CID 118753693
N-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide
CID 67056845

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid (CID 89080762) is 6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid is CN(C)C(=O)[C@H]1CC[C@H](NC(=S)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2cc3c(cn2)CN(C(=O)O)C3)C1.
What is the InChIKey of 6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid?
The InChIKey is SYDLOJXCVAJAGV-DOPJRALCSA-N. The full InChI is InChI=1S/C25H28ClN7O5S/c1-32(2)24(36)13-3-5-17(30-23(39)22(35)31-20-6-4-16(26)10-28-20)18(7-13)29-21(34)19-8-14-11-33(25(37)38)12-15(14)9-27-19/h4,6,8-10,13,17-18H,3,5,7,11-12H2,1-2H3,(H,29,34)(H,30,39)(H,37,38)(H,28,31,35)/t13-,17-,18+/m0/s1.
What are the key properties of 6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid?
6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid has a molecular weight of 574.06 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 89080762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).