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

C23H29ClN10O3S — CID 137464973

IUPAC2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C23H29ClN10O3S/c24-12-4-5-18-30-15(10-33(18)8-12)22(37)34-9-13(25)7-17(34)21-32-16(11-38-21)20(36)31-14(19(26)35)3-1-2-6-29-23(27)28/h4-5,8,10-11,13-14,17H,1-3,6-7,9,25H2,(H2,26,35)(H,31,36)(H4,27,28,29)/t13-,14+,17+/m1/s1
InChIKeyYGODCUSSYXRBRZ-KEYYUXOJSA-N
MW561.07 g/mol
LogP0.39
Rot. Bonds10

About 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-amino-6-(diaminomethylideneamino)-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)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 137464973) has the molecular formula C23H29ClN10O3S and a molecular weight of 561.07 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)-1-amino-6-(diaminomethylideneamino)-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)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID137464973
Molecular FormulaC23H29ClN10O3S
Molecular Weight561.07 g/mol
Exact Mass560.18
IUPAC Name2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C23H29ClN10O3S/c24-12-4-5-18-30-15(10-33(18)8-12)22(37)34-9-13(25)7-17(34)21-32-16(11-38-21)20(36)31-14(19(26)35)3-1-2-6-29-23(27)28/h4-5,8,10-11,13-14,17H,1-3,6-7,9,25H2,(H2,26,35)(H,31,36)(H4,27,28,29)/t13-,14+,17+/m1/s1
InChIKeyYGODCUSSYXRBRZ-KEYYUXOJSA-N
XLogP0.39
TPSA213.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.07
LogP ≤ 50.39
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-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-amino-6-(diaminomethylideneamino)-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)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (CID 137464973) is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-amino-6-(diaminomethylideneamino)-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)-1-amino-6-(diaminomethylideneamino)-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)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is NC(=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)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is YGODCUSSYXRBRZ-KEYYUXOJSA-N. The full InChI is InChI=1S/C23H29ClN10O3S/c24-12-4-5-18-30-15(10-33(18)8-12)22(37)34-9-13(25)7-17(34)21-32-16(11-38-21)20(36)31-14(19(26)35)3-1-2-6-29-23(27)28/h4-5,8,10-11,13-14,17H,1-3,6-7,9,25H2,(H2,26,35)(H,31,36)(H4,27,28,29)/t13-,14+,17+/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)-1-amino-6-(diaminomethylideneamino)-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)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 561.07 g/mol, XLogP of 0.39, 10 rotatable bonds, 5 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)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137464973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).