2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

C24H30ClN9O4S — CID 137464994

IUPAC2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)C(CCCCN=C(N)N)NC(=O)c1csc([C@H]2C[C@@H](O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C24H30ClN9O4S/c1-28-20(36)15(4-2-3-7-29-24(26)27)31-21(37)17-12-39-22(32-17)18-8-14(35)10-34(18)23(38)16-11-33-9-13(25)5-6-19(33)30-16/h5-6,9,11-12,14-15,18,35H,2-4,7-8,10H2,1H3,(H,28,36)(H,31,37)(H4,26,27,29)/t14-,15?,18-/m1/s1
InChIKeyGFAFFEOPNBYDEZ-KZXIYFNPSA-N
MW576.08 g/mol
LogP0.68
Rot. Bonds10

About 2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 137464994) has the molecular formula C24H30ClN9O4S and a molecular weight of 576.08 g/mol. Its IUPAC name is 2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID137464994
Molecular FormulaC24H30ClN9O4S
Molecular Weight576.08 g/mol
Exact Mass575.18
IUPAC Name2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)C(CCCCN=C(N)N)NC(=O)c1csc([C@H]2C[C@@H](O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C24H30ClN9O4S/c1-28-20(36)15(4-2-3-7-29-24(26)27)31-21(37)17-12-39-22(32-17)18-8-14(35)10-34(18)23(38)16-11-33-9-13(25)5-6-19(33)30-16/h5-6,9,11-12,14-15,18,35H,2-4,7-8,10H2,1H3,(H,28,36)(H,31,37)(H4,26,27,29)/t14-,15?,18-/m1/s1
InChIKeyGFAFFEOPNBYDEZ-KZXIYFNPSA-N
XLogP0.68
TPSA193.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.08
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (CID 137464994) is 2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is CNC(=O)C(CCCCN=C(N)N)NC(=O)c1csc([C@H]2C[C@@H](O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.
What is the InChIKey of 2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is GFAFFEOPNBYDEZ-KZXIYFNPSA-N. The full InChI is InChI=1S/C24H30ClN9O4S/c1-28-20(36)15(4-2-3-7-29-24(26)27)31-21(37)17-12-39-22(32-17)18-8-14(35)10-34(18)23(38)16-11-33-9-13(25)5-6-19(33)30-16/h5-6,9,11-12,14-15,18,35H,2-4,7-8,10H2,1H3,(H,28,36)(H,31,37)(H4,26,27,29)/t14-,15?,18-/m1/s1.
What are the key properties of 2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 576.08 g/mol, XLogP of 0.68, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137464994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).