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

C25H34N10O4S — CID 137465115

IUPAC2-[(2S,4R)-4-amino-1-(6-methoxyimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(OC)ccc3n2)n1
InChIInChI=1S/C25H34N10O4S/c1-29-21(36)16(5-3-4-8-30-25(27)28)32-22(37)18-13-40-23(33-18)19-9-14(26)10-35(19)24(38)17-12-34-11-15(39-2)6-7-20(34)31-17/h6-7,11-14,16,19H,3-5,8-10,26H2,1-2H3,(H,29,36)(H,32,37)(H4,27,28,30)/t14-,16+,19+/m1/s1
InChIKeyHZBXWCRJRXMOSH-ALKREAHSSA-N
MW570.68 g/mol
LogP0.00
Rot. Bonds11

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

2-[(2S,4R)-4-amino-1-(6-methoxyimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 137465115) has the molecular formula C25H34N10O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-(6-methoxyimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,4R)-4-amino-1-(6-methoxyimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID137465115
Molecular FormulaC25H34N10O4S
Molecular Weight570.68 g/mol
Exact Mass570.25
IUPAC Name2-[(2S,4R)-4-amino-1-(6-methoxyimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(OC)ccc3n2)n1
InChIInChI=1S/C25H34N10O4S/c1-29-21(36)16(5-3-4-8-30-25(27)28)32-22(37)18-13-40-23(33-18)19-9-14(26)10-35(19)24(38)17-12-34-11-15(39-2)6-7-20(34)31-17/h6-7,11-14,16,19H,3-5,8-10,26H2,1-2H3,(H,29,36)(H,32,37)(H4,27,28,30)/t14-,16+,19+/m1/s1
InChIKeyHZBXWCRJRXMOSH-ALKREAHSSA-N
XLogP0.00
TPSA208.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 50.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-methoxyimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2S,4R)-4-amino-1-(6-methoxyimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (CID 137465115) is 2-[(2S,4R)-4-amino-1-(6-methoxyimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2S,4R)-4-amino-1-(6-methoxyimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2S,4R)-4-amino-1-(6-methoxyimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(OC)ccc3n2)n1.
What is the InChIKey of 2-[(2S,4R)-4-amino-1-(6-methoxyimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is HZBXWCRJRXMOSH-ALKREAHSSA-N. The full InChI is InChI=1S/C25H34N10O4S/c1-29-21(36)16(5-3-4-8-30-25(27)28)32-22(37)18-13-40-23(33-18)19-9-14(26)10-35(19)24(38)17-12-34-11-15(39-2)6-7-20(34)31-17/h6-7,11-14,16,19H,3-5,8-10,26H2,1-2H3,(H,29,36)(H,32,37)(H4,27,28,30)/t14-,16+,19+/m1/s1.
What are the key properties of 2-[(2S,4R)-4-amino-1-(6-methoxyimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
2-[(2S,4R)-4-amino-1-(6-methoxyimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 570.68 g/mol, XLogP of 0.00, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-amino-1-(6-methoxyimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137465115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).