(1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid

C22H25ClN6O5S — CID 59676899

IUPAC(1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)O)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1
InChIInChI=1S/C22H25ClN6O5S/c1-29-7-6-14-16(10-29)35-21(27-14)20(32)26-15-8-11(22(33)34)2-4-13(15)25-18(30)19(31)28-17-5-3-12(23)9-24-17/h3,5,9,11,13,15H,2,4,6-8,10H2,1H3,(H,25,30)(H,26,32)(H,33,34)(H,24,28,31)/t11-,13-,15+/m0/s1
InChIKeyQPYMJNYAASVNAP-CORIIIEPSA-N
MW521.00 g/mol
LogP1.29
Rot. Bonds5

About (1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid

(1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 59676899) has the molecular formula C22H25ClN6O5S and a molecular weight of 521.00 g/mol. Its IUPAC name is (1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID59676899
Molecular FormulaC22H25ClN6O5S
Molecular Weight521.00 g/mol
Exact Mass520.13
IUPAC Name(1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)O)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1
InChIInChI=1S/C22H25ClN6O5S/c1-29-7-6-14-16(10-29)35-21(27-14)20(32)26-15-8-11(22(33)34)2-4-13(15)25-18(30)19(31)28-17-5-3-12(23)9-24-17/h3,5,9,11,13,15H,2,4,6-8,10H2,1H3,(H,25,30)(H,26,32)(H,33,34)(H,24,28,31)/t11-,13-,15+/m0/s1
InChIKeyQPYMJNYAASVNAP-CORIIIEPSA-N
XLogP1.29
TPSA153.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 59676899) is (1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)O)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.
What is the InChIKey of (1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is QPYMJNYAASVNAP-CORIIIEPSA-N. The full InChI is InChI=1S/C22H25ClN6O5S/c1-29-7-6-14-16(10-29)35-21(27-14)20(32)26-15-8-11(22(33)34)2-4-13(15)25-18(30)19(31)28-17-5-3-12(23)9-24-17/h3,5,9,11,13,15H,2,4,6-8,10H2,1H3,(H,25,30)(H,26,32)(H,33,34)(H,24,28,31)/t11-,13-,15+/m0/s1.
What are the key properties of (1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
(1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 521.00 g/mol, XLogP of 1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59676899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).