(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[4-(diaminomethylideneamino)-1,3-oxazol-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H30N10O8S2 — CID 172918778

About (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[4-(diaminomethylideneamino)-1,3-oxazol-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[4-(diaminomethylideneamino)-1,3-oxazol-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172918778) has the molecular formula C30H30N10O8S2 and a molecular weight of 722.77 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[4-(diaminomethylideneamino)-1,3-oxazol-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[4-(diaminomethylideneamino)-1,3-oxazol-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172918778
• Molecular Formula: C30H30N10O8S2
• Molecular Weight: 722.77 g/mol
• Exact Mass: 722.17
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[4-(diaminomethylideneamino)-1,3-oxazol-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(ccn4Cc4nc(N=C(N)N)co4)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C30H30N10O8S2/c1-30(2,27(45)46)48-37-22(17-13-50-29(33)34-17)19(41)7-16-24(42)40-23(26(43)44)15(12-49-25(16)40)9-38-5-4-18-14(8-38)3-6-39(18)10-21-35-20(11-47-21)36-28(31)32/h3-6,8,11,13,16,25H,7,9-10,12H2,1-2H3,(H7-,31,32,33,34,36,43,44,45,46)/b37-22-/t16-,25-/m1/s1
• InChIKey: JCHDTSFFZFUGPV-OHFKOJNXSA-N
• XLogP: -0.31
• TPSA: 274.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.77
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[4-(diaminomethylideneamino)-1,3-oxazol-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[4-(diaminomethylideneamino)-1,3-oxazol-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172918778) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[4-(diaminomethylideneamino)-1,3-oxazol-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[4-(diaminomethylideneamino)-1,3-oxazol-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[4-(diaminomethylideneamino)-1,3-oxazol-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(ccn4Cc4nc(N=C(N)N)co4)c3)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[4-(diaminomethylideneamino)-1,3-oxazol-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JCHDTSFFZFUGPV-OHFKOJNXSA-N. The full InChI is InChI=1S/C30H30N10O8S2/c1-30(2,27(45)46)48-37-22(17-13-50-29(33)34-17)19(41)7-16-24(42)40-23(26(43)44)15(12-49-25(16)40)9-38-5-4-18-14(8-38)3-6-39(18)10-21-35-20(11-47-21)36-28(31)32/h3-6,8,11,13,16,25H,7,9-10,12H2,1-2H3,(H7-,31,32,33,34,36,43,44,45,46)/b37-22-/t16-,25-/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[4-(diaminomethylideneamino)-1,3-oxazol-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[4-(diaminomethylideneamino)-1,3-oxazol-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 722.77 g/mol, XLogP of -0.31, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[4-(diaminomethylideneamino)-1,3-oxazol-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172918778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).