N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide

C30H32ClN5O7S2 — CID 172928153

About N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide

N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide (PubChem CID 172928153) has the molecular formula C30H32ClN5O7S2 and a molecular weight of 674.20 g/mol. Its IUPAC name is N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide
• PubChem CID: 172928153
• Molecular Formula: C30H32ClN5O7S2
• Molecular Weight: 674.20 g/mol
• Exact Mass: 673.14
• IUPAC Name: N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide
• SMILES: CC(=O)CO/N=C(\C(=O)C[C@@H]1C(=O)N2C[C@@](C(C)=O)(N3CCC(NC(=O)c4ccc(C)c(C)c4Cl)C3=O)SC12)c1csc(C)n1
• InChI: InChI=1S/C30H32ClN5O7S2/c1-14-6-7-19(24(31)16(14)3)26(40)33-21-8-9-36(28(21)42)30(17(4)38)13-35-27(41)20(29(35)45-30)10-23(39)25(34-43-11-15(2)37)22-12-44-18(5)32-22/h6-7,12,20-21,29H,8-11,13H2,1-5H3,(H,33,40)/b34-25-/t20-,21?,29?,30-/m1/s1
• InChIKey: OSHUCWWSPZYTKC-UXIUOLOZSA-N
• XLogP: 2.84
• TPSA: 155.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.20
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide?

The IUPAC name of N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide (CID 172928153) is N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide.

What is the SMILES notation for N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide?

The canonical SMILES for N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide is CC(=O)CO/N=C(\C(=O)C[C@@H]1C(=O)N2C[C@@](C(C)=O)(N3CCC(NC(=O)c4ccc(C)c(C)c4Cl)C3=O)SC12)c1csc(C)n1.

What is the InChIKey of N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide?

The InChIKey is OSHUCWWSPZYTKC-UXIUOLOZSA-N. The full InChI is InChI=1S/C30H32ClN5O7S2/c1-14-6-7-19(24(31)16(14)3)26(40)33-21-8-9-36(28(21)42)30(17(4)38)13-35-27(41)20(29(35)45-30)10-23(39)25(34-43-11-15(2)37)22-12-44-18(5)32-22/h6-7,12,20-21,29H,8-11,13H2,1-5H3,(H,33,40)/b34-25-/t20-,21?,29?,30-/m1/s1.

What are the key properties of N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide?

N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide has a molecular weight of 674.20 g/mol, XLogP of 2.84, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide is sourced from PubChem (CID 172928153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).