(2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate

C66H89Cl2N17O12S2 — CID 161241888

About (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate

(2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate (PubChem CID 161241888) has the molecular formula C66H89Cl2N17O12S2 and a molecular weight of 1447.58 g/mol. Its IUPAC name is (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate
• PubChem CID: 161241888
• Molecular Formula: C66H89Cl2N17O12S2
• Molecular Weight: 1447.58 g/mol
• Exact Mass: 1445.57
• IUPAC Name: (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate
• SMILES: CNC(=O)[C@H](CCCCN=C(N)N)CC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.CNC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC(=O)c1csc([C@@H]2C[C@@H](CC(=O)OC(C)(C)C)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
• InChI: InChI=1S/C41H57ClN8O9S.C25H32ClN9O3S/c1-39(2,3)57-32(52)18-24-17-29(50(20-24)35(54)27-22-49-21-26(42)14-15-31(49)45-27)34-46-28(23-60-34)30(51)19-25(33(53)43-10)13-11-12-16-44-36(47-37(55)58-40(4,5)6)48-38(56)59-41(7,8)9;1-30-22(37)14(4-2-3-7-31-25(28)29)8-20(36)18-13-39-23(33-18)19-9-16(27)11-35(19)24(38)17-12-34-10-15(26)5-6-21(34)32-17/h14-15,21-25,29H,11-13,16-20H2,1-10H3,(H,43,53)(H2,44,47,48,55,56);5-6,10,12-14,16,19H,2-4,7-9,11,27H2,1H3,(H,30,37)(H4,28,29,31)/t24-,25+,29-;14-,16-,19+/m01/s1
• InChIKey: VACTYSRDFJGHIW-WZHAKTQSSA-N
• XLogP: 8.63
• TPSA: 399.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1447.58
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate?

The IUPAC name of (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate (CID 161241888) is (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate.

What is the SMILES notation for (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate?

The canonical SMILES for (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate is CNC(=O)[C@H](CCCCN=C(N)N)CC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.CNC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC(=O)c1csc([C@@H]2C[C@@H](CC(=O)OC(C)(C)C)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.

What is the InChIKey of (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate?

The InChIKey is VACTYSRDFJGHIW-WZHAKTQSSA-N. The full InChI is InChI=1S/C41H57ClN8O9S.C25H32ClN9O3S/c1-39(2,3)57-32(52)18-24-17-29(50(20-24)35(54)27-22-49-21-26(42)14-15-31(49)45-27)34-46-28(23-60-34)30(51)19-25(33(53)43-10)13-11-12-16-44-36(47-37(55)58-40(4,5)6)48-38(56)59-41(7,8)9;1-30-22(37)14(4-2-3-7-31-25(28)29)8-20(36)18-13-39-23(33-18)19-9-16(27)11-35(19)24(38)17-12-34-10-15(26)5-6-21(34)32-17/h14-15,21-25,29H,11-13,16-20H2,1-10H3,(H,43,53)(H2,44,47,48,55,56);5-6,10,12-14,16,19H,2-4,7-9,11,27H2,1H3,(H,30,37)(H4,28,29,31)/t24-,25+,29-;14-,16-,19+/m01/s1.

What are the key properties of (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate?

(2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate has a molecular weight of 1447.58 g/mol, XLogP of 8.63, 24 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl 2-[(3S,5S)-5-[4-[(3R)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-(methylcarbamoyl)heptanoyl]-1,3-thiazol-2-yl]-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 161241888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).