(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)methylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[[2-[(5-methyl-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[2-(3-methyl-4,5,7-trioxo-1H-pyrrolo[3,4-b]pyridin-6-yl)ethylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

C77H82N26O31S3 — CID 172938708

About (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)methylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[[2-[(5-methyl-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[2-(3-methyl-4,5,7-trioxo-1H-pyrrolo[3,4-b]pyridin-6-yl)ethylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)methylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[[2-[(5-methyl-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[2-(3-methyl-4,5,7-trioxo-1H-pyrrolo[3,4-b]pyridin-6-yl)ethylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid (PubChem CID 172938708) has the molecular formula C77H82N26O31S3 and a molecular weight of 1963.85 g/mol. Its IUPAC name is (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)methylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[[2-[(5-methyl-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[2-(3-methyl-4,5,7-trioxo-1H-pyrrolo[3,4-b]pyridin-6-yl)ethylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)methylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[[2-[(5-methyl-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[2-(3-methyl-4,5,7-trioxo-1H-pyrrolo[3,4-b]pyridin-6-yl)ethylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
• PubChem CID: 172938708
• Molecular Formula: C77H82N26O31S3
• Molecular Weight: 1963.85 g/mol
• Exact Mass: 1962.48
• IUPAC Name: (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)methylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[[2-[(5-methyl-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[2-(3-methyl-4,5,7-trioxo-1H-pyrrolo[3,4-b]pyridin-6-yl)ethylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
• SMILES: Cc1c[nH]c(CNC(=O)CNC(=O)C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)CN3C2)cc1=O.Cc1c[nH]c2c(c1=O)C(=O)N(CCNC(=O)C1=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)CN3C1)C2=O.Cc1cn(O)c(CNC(=O)C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)CN3C2)cc1=O
• InChI: InChI=1S/C27H27N9O11S.C26H29N9O10S.C24H26N8O10S/c1-10-6-30-16-14(18(10)37)22(41)35(23(16)42)5-4-29-19(38)11-7-34-8-12(21(40)36(34)17(11)24(43)44)31-20(39)15(13-9-48-26(28)32-13)33-47-27(2,3)25(45)46;1-11-5-28-12(4-16(11)36)6-29-17(37)7-30-20(38)13-8-34-9-14(22(40)35(34)19(13)23(41)42)31-21(39)18(15-10-46-25(27)32-15)33-45-26(2,3)24(43)44;1-10-6-31(41)11(4-15(10)33)5-26-18(34)12-7-30-8-13(20(36)32(30)17(12)21(37)38)27-19(35)16(14-9-43-23(25)28-14)29-42-24(2,3)22(39)40/h6,9,12H,4-5,7-8H2,1-3H3,(H2,28,32)(H,29,38)(H,30,37)(H,31,39)(H,43,44)(H,45,46);4-5,10,14H,6-9H2,1-3H3,(H2,27,32)(H,28,36)(H,29,37)(H,30,38)(H,31,39)(H,41,42)(H,43,44);4,6,9,13,41H,5,7-8H2,1-3H3,(H2,25,28)(H,26,34)(H,27,35)(H,37,38)(H,39,40)/b33-15-;33-18-;29-16-/t12-;14-;13-/m000/s1
• InChIKey: HCKLOUIABYOTQJ-MHQDMECDSA-N
• XLogP: -6.52
• TPSA: 824.98 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 41
• Rotatable Bonds: 33
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1963.85
LogP ≤ 5	-6.52
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)methylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[[2-[(5-methyl-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[2-(3-methyl-4,5,7-trioxo-1H-pyrrolo[3,4-b]pyridin-6-yl)ethylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?

The IUPAC name of (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)methylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[[2-[(5-methyl-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[2-(3-methyl-4,5,7-trioxo-1H-pyrrolo[3,4-b]pyridin-6-yl)ethylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid (CID 172938708) is (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)methylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[[2-[(5-methyl-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[2-(3-methyl-4,5,7-trioxo-1H-pyrrolo[3,4-b]pyridin-6-yl)ethylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid.

What is the SMILES notation for (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)methylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[[2-[(5-methyl-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[2-(3-methyl-4,5,7-trioxo-1H-pyrrolo[3,4-b]pyridin-6-yl)ethylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?

The canonical SMILES for (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)methylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[[2-[(5-methyl-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[2-(3-methyl-4,5,7-trioxo-1H-pyrrolo[3,4-b]pyridin-6-yl)ethylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid is Cc1c[nH]c(CNC(=O)CNC(=O)C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)CN3C2)cc1=O.Cc1c[nH]c2c(c1=O)C(=O)N(CCNC(=O)C1=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)CN3C1)C2=O.Cc1cn(O)c(CNC(=O)C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)CN3C2)cc1=O.

What is the InChIKey of (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)methylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[[2-[(5-methyl-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[2-(3-methyl-4,5,7-trioxo-1H-pyrrolo[3,4-b]pyridin-6-yl)ethylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?

The InChIKey is HCKLOUIABYOTQJ-MHQDMECDSA-N. The full InChI is InChI=1S/C27H27N9O11S.C26H29N9O10S.C24H26N8O10S/c1-10-6-30-16-14(18(10)37)22(41)35(23(16)42)5-4-29-19(38)11-7-34-8-12(21(40)36(34)17(11)24(43)44)31-20(39)15(13-9-48-26(28)32-13)33-47-27(2,3)25(45)46;1-11-5-28-12(4-16(11)36)6-29-17(37)7-30-20(38)13-8-34-9-14(22(40)35(34)19(13)23(41)42)31-21(39)18(15-10-46-25(27)32-15)33-45-26(2,3)24(43)44;1-10-6-31(41)11(4-15(10)33)5-26-18(34)12-7-30-8-13(20(36)32(30)17(12)21(37)38)27-19(35)16(14-9-43-23(25)28-14)29-42-24(2,3)22(39)40/h6,9,12H,4-5,7-8H2,1-3H3,(H2,28,32)(H,29,38)(H,30,37)(H,31,39)(H,43,44)(H,45,46);4-5,10,14H,6-9H2,1-3H3,(H2,27,32)(H,28,36)(H,29,37)(H,30,38)(H,31,39)(H,41,42)(H,43,44);4,6,9,13,41H,5,7-8H2,1-3H3,(H2,25,28)(H,26,34)(H,27,35)(H,37,38)(H,39,40)/b33-15-;33-18-;29-16-/t12-;14-;13-/m000/s1.

What are the key properties of (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)methylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[[2-[(5-methyl-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[2-(3-methyl-4,5,7-trioxo-1H-pyrrolo[3,4-b]pyridin-6-yl)ethylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?

(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)methylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[[2-[(5-methyl-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[2-(3-methyl-4,5,7-trioxo-1H-pyrrolo[3,4-b]pyridin-6-yl)ethylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid has a molecular weight of 1963.85 g/mol, XLogP of -6.52, 33 rotatable bonds, 19 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)methylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[[2-[(5-methyl-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid;(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-[2-(3-methyl-4,5,7-trioxo-1H-pyrrolo[3,4-b]pyridin-6-yl)ethylcarbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid is sourced from PubChem (CID 172938708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).