N-[3-[(3R,6R)-3-acetyl-6-[(3Z)-3-(1-acetylcyclobutyl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-4-methyl-2-oxoimidazolidin-1-yl]-2-chloro-3,4-dimethylbenzamide

C33H37ClN6O7S2 — CID 172941443

About N-[3-[(3R,6R)-3-acetyl-6-[(3Z)-3-(1-acetylcyclobutyl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-4-methyl-2-oxoimidazolidin-1-yl]-2-chloro-3,4-dimethylbenzamide

N-[3-[(3R,6R)-3-acetyl-6-[(3Z)-3-(1-acetylcyclobutyl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-4-methyl-2-oxoimidazolidin-1-yl]-2-chloro-3,4-dimethylbenzamide (PubChem CID 172941443) has the molecular formula C33H37ClN6O7S2 and a molecular weight of 729.28 g/mol. Its IUPAC name is N-[3-[(3R,6R)-3-acetyl-6-[(3Z)-3-(1-acetylcyclobutyl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-4-methyl-2-oxoimidazolidin-1-yl]-2-chloro-3,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[3-[(3R,6R)-3-acetyl-6-[(3Z)-3-(1-acetylcyclobutyl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-4-methyl-2-oxoimidazolidin-1-yl]-2-chloro-3,4-dimethylbenzamide
• PubChem CID: 172941443
• Molecular Formula: C33H37ClN6O7S2
• Molecular Weight: 729.28 g/mol
• Exact Mass: 728.19
• IUPAC Name: N-[3-[(3R,6R)-3-acetyl-6-[(3Z)-3-(1-acetylcyclobutyl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-4-methyl-2-oxoimidazolidin-1-yl]-2-chloro-3,4-dimethylbenzamide
• SMILES: CC(=O)C1(O/N=C(\C(=O)C[C@@H]2C(=O)N3C[C@@](C(C)=O)(N4C(=O)N(NC(=O)c5ccc(C)c(C)c5Cl)CC4C)SC23)c2csc(C)n2)CCC1
• InChI: InChI=1S/C33H37ClN6O7S2/c1-16-8-9-22(26(34)18(16)3)28(44)36-39-13-17(2)40(31(39)46)33(20(5)42)15-38-29(45)23(30(38)49-33)12-25(43)27(24-14-48-21(6)35-24)37-47-32(19(4)41)10-7-11-32/h8-9,14,17,23,30H,7,10-13,15H2,1-6H3,(H,36,44)/b37-27-/t17?,23-,30?,33-/m1/s1
• InChIKey: CRRSFIJDAVQIBV-MIQDNHOZSA-N
• XLogP: 4.20
• TPSA: 158.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.28
LogP ≤ 5	4.20
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-[3-[(3R,6R)-3-acetyl-6-[(3Z)-3-(1-acetylcyclobutyl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-4-methyl-2-oxoimidazolidin-1-yl]-2-chloro-3,4-dimethylbenzamide?

The IUPAC name of N-[3-[(3R,6R)-3-acetyl-6-[(3Z)-3-(1-acetylcyclobutyl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-4-methyl-2-oxoimidazolidin-1-yl]-2-chloro-3,4-dimethylbenzamide (CID 172941443) is N-[3-[(3R,6R)-3-acetyl-6-[(3Z)-3-(1-acetylcyclobutyl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-4-methyl-2-oxoimidazolidin-1-yl]-2-chloro-3,4-dimethylbenzamide.

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

The canonical SMILES for N-[3-[(3R,6R)-3-acetyl-6-[(3Z)-3-(1-acetylcyclobutyl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-4-methyl-2-oxoimidazolidin-1-yl]-2-chloro-3,4-dimethylbenzamide is CC(=O)C1(O/N=C(\C(=O)C[C@@H]2C(=O)N3C[C@@](C(C)=O)(N4C(=O)N(NC(=O)c5ccc(C)c(C)c5Cl)CC4C)SC23)c2csc(C)n2)CCC1.

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

The InChIKey is CRRSFIJDAVQIBV-MIQDNHOZSA-N. The full InChI is InChI=1S/C33H37ClN6O7S2/c1-16-8-9-22(26(34)18(16)3)28(44)36-39-13-17(2)40(31(39)46)33(20(5)42)15-38-29(45)23(30(38)49-33)12-25(43)27(24-14-48-21(6)35-24)37-47-32(19(4)41)10-7-11-32/h8-9,14,17,23,30H,7,10-13,15H2,1-6H3,(H,36,44)/b37-27-/t17?,23-,30?,33-/m1/s1.

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

N-[3-[(3R,6R)-3-acetyl-6-[(3Z)-3-(1-acetylcyclobutyl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-4-methyl-2-oxoimidazolidin-1-yl]-2-chloro-3,4-dimethylbenzamide has a molecular weight of 729.28 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R,6R)-3-acetyl-6-[(3Z)-3-(1-acetylcyclobutyl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-4-methyl-2-oxoimidazolidin-1-yl]-2-chloro-3,4-dimethylbenzamide is sourced from PubChem (CID 172941443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).