2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid

C23H25ClN6O6S2 — CID 59676836

IUPAC2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid
SMILESCN1CCc2nc(C(=O)N[C@@H]3CN(S(=O)(=O)CC(=O)O)C[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C23H25ClN6O6S2/c1-29-5-4-15-19(10-29)37-23(28-15)22(34)27-18-9-30(38(35,36)11-20(31)32)8-17(18)26-21(33)16-7-12-6-13(24)2-3-14(12)25-16/h2-3,6-7,17-18,25H,4-5,8-11H2,1H3,(H,26,33)(H,27,34)(H,31,32)/t17-,18-/m1/s1
InChIKeyCQWAWKCBROCZGI-QZTJIDSGSA-N
MW581.08 g/mol
LogP0.89
Rot. Bonds7

About 2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid

2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid (PubChem CID 59676836) has the molecular formula C23H25ClN6O6S2 and a molecular weight of 581.08 g/mol. Its IUPAC name is 2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid
PubChem CID59676836
Molecular FormulaC23H25ClN6O6S2
Molecular Weight581.08 g/mol
Exact Mass580.10
IUPAC Name2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid
SMILESCN1CCc2nc(C(=O)N[C@@H]3CN(S(=O)(=O)CC(=O)O)C[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C23H25ClN6O6S2/c1-29-5-4-15-19(10-29)37-23(28-15)22(34)27-18-9-30(38(35,36)11-20(31)32)8-17(18)26-21(33)16-7-12-6-13(24)2-3-14(12)25-16/h2-3,6-7,17-18,25H,4-5,8-11H2,1H3,(H,26,33)(H,27,34)(H,31,32)/t17-,18-/m1/s1
InChIKeyCQWAWKCBROCZGI-QZTJIDSGSA-N
XLogP0.89
TPSA164.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.08
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid with MolForge

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Related Compounds

N-[(3R,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]pyrrolidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 59677026
3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 68909554
ethyl 3-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]-3-oxopropanoate
CID 59677085
N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclopentyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 59284703
N-[(1S,2R,4R,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-4,5-dihydroxycyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 66786617
N-[(1S,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58822130
N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]oxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 59677067
N-[(1S,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cycloheptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 68907725
N-[(3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-1-methyl-5-oxopyrrolidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 59676906
(1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
CID 68909325
[(1S)-2-acetyloxy-5-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl] acetate
CID 70376079
[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamic acid
CID 68589941

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid?
The IUPAC name of 2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid (CID 59676836) is 2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid.
What is the SMILES notation for 2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid?
The canonical SMILES for 2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid is CN1CCc2nc(C(=O)N[C@@H]3CN(S(=O)(=O)CC(=O)O)C[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.
What is the InChIKey of 2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid?
The InChIKey is CQWAWKCBROCZGI-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H25ClN6O6S2/c1-29-5-4-15-19(10-29)37-23(28-15)22(34)27-18-9-30(38(35,36)11-20(31)32)8-17(18)26-21(33)16-7-12-6-13(24)2-3-14(12)25-16/h2-3,6-7,17-18,25H,4-5,8-11H2,1H3,(H,26,33)(H,27,34)(H,31,32)/t17-,18-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid?
2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid has a molecular weight of 581.08 g/mol, XLogP of 0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]sulfonylacetic acid is sourced from PubChem (CID 59676836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).