2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(dimethylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

C25H33ClN10O3S — CID 137465101

IUPAC2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(dimethylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)C(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C25H33ClN10O3S/c1-34(2)23(38)16(5-3-4-8-30-25(28)29)32-21(37)18-13-40-22(33-18)19-9-15(27)11-36(19)24(39)17-12-35-10-14(26)6-7-20(35)31-17/h6-7,10,12-13,15-16,19H,3-5,8-9,11,27H2,1-2H3,(H,32,37)(H4,28,29,30)/t15-,16+,19+/m1/s1
InChIKeyBPUYBKGHVHAYKC-GJYPPUQNSA-N
MW589.13 g/mol
LogP0.99
Rot. Bonds10

About 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(dimethylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(dimethylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 137465101) has the molecular formula C25H33ClN10O3S and a molecular weight of 589.13 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(dimethylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(dimethylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID137465101
Molecular FormulaC25H33ClN10O3S
Molecular Weight589.13 g/mol
Exact Mass588.21
IUPAC Name2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(dimethylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)C(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C25H33ClN10O3S/c1-34(2)23(38)16(5-3-4-8-30-25(28)29)32-21(37)18-13-40-22(33-18)19-9-15(27)11-36(19)24(39)17-12-35-10-14(26)6-7-20(35)31-17/h6-7,10,12-13,15-16,19H,3-5,8-9,11,27H2,1-2H3,(H,32,37)(H4,28,29,30)/t15-,16+,19+/m1/s1
InChIKeyBPUYBKGHVHAYKC-GJYPPUQNSA-N
XLogP0.99
TPSA190.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.13
LogP ≤ 50.99
H-Bond Donors ≤ 54
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-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(dimethylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(dimethylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (CID 137465101) is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(dimethylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(dimethylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(dimethylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is CN(C)C(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.
What is the InChIKey of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(dimethylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is BPUYBKGHVHAYKC-GJYPPUQNSA-N. The full InChI is InChI=1S/C25H33ClN10O3S/c1-34(2)23(38)16(5-3-4-8-30-25(28)29)32-21(37)18-13-40-22(33-18)19-9-15(27)11-36(19)24(39)17-12-35-10-14(26)6-7-20(35)31-17/h6-7,10,12-13,15-16,19H,3-5,8-9,11,27H2,1-2H3,(H,32,37)(H4,28,29,30)/t15-,16+,19+/m1/s1.
What are the key properties of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(dimethylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(dimethylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 589.13 g/mol, XLogP of 0.99, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(dimethylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137465101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).