(5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)propyl]-3-[(3S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H34N4O4S — CID 130445139

About (5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)propyl]-3-[(3S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)propyl]-3-[(3S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 130445139) has the molecular formula C22H34N4O4S and a molecular weight of 450.61 g/mol. Its IUPAC name is (5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)propyl]-3-[(3S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)propyl]-3-[(3S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 130445139
• Molecular Formula: C22H34N4O4S
• Molecular Weight: 450.61 g/mol
• Exact Mass: 450.23
• IUPAC Name: (5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)propyl]-3-[(3S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC[C@@H](NCC1CC1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CNC(C(=O)N(C)C)C3)C(C)[C@H]12
• InChI: InChI=1S/C22H34N4O4S/c1-5-14(23-9-12-6-7-12)16-17-11(2)19(18(22(29)30)26(17)21(16)28)31-13-8-15(24-10-13)20(27)25(3)4/h11-17,23-24H,5-10H2,1-4H3,(H,29,30)/t11?,13-,14+,15?,16+,17+/m0/s1
• InChIKey: UIAXTHWMWZMQSJ-DUAQXTDMSA-N
• XLogP: 1.09
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.61
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)propyl]-3-[(3S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)propyl]-3-[(3S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 130445139) is (5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)propyl]-3-[(3S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)propyl]-3-[(3S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)propyl]-3-[(3S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC[C@@H](NCC1CC1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CNC(C(=O)N(C)C)C3)C(C)[C@H]12.

What is the InChIKey of (5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)propyl]-3-[(3S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is UIAXTHWMWZMQSJ-DUAQXTDMSA-N. The full InChI is InChI=1S/C22H34N4O4S/c1-5-14(23-9-12-6-7-12)16-17-11(2)19(18(22(29)30)26(17)21(16)28)31-13-8-15(24-10-13)20(27)25(3)4/h11-17,23-24H,5-10H2,1-4H3,(H,29,30)/t11?,13-,14+,15?,16+,17+/m0/s1.

What are the key properties of (5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)propyl]-3-[(3S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)propyl]-3-[(3S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 450.61 g/mol, XLogP of 1.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)propyl]-3-[(3S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 130445139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).