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

C21H32N4O4S — CID 155117736

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

(4R,5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155117736) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is (4R,5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)ethyl]-3-[(3S,5S)-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: (4R,5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 155117736
• Molecular Formula: C21H32N4O4S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.21
• IUPAC Name: (4R,5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](NCC1CC1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C21H32N4O4S/c1-10-16-15(11(2)22-8-12-5-6-12)20(27)25(16)17(21(28)29)18(10)30-13-7-14(23-9-13)19(26)24(3)4/h10-16,22-23H,5-9H2,1-4H3,(H,28,29)/t10-,11-,13+,14+,15-,16-/m1/s1
• InChIKey: MKNHLJVNWHTEDI-MXWNMBBBSA-N
• XLogP: 0.70
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)ethyl]-3-[(3S,5S)-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 (4R,5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155117736) is (4R,5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)ethyl]-3-[(3S,5S)-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 (4R,5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)ethyl]-3-[(3S,5S)-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 (4R,5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](NCC1CC1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12.

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

The InChIKey is MKNHLJVNWHTEDI-MXWNMBBBSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-10-16-15(11(2)22-8-12-5-6-12)20(27)25(16)17(21(28)29)18(10)30-13-7-14(23-9-13)19(26)24(3)4/h10-16,22-23H,5-9H2,1-4H3,(H,28,29)/t10-,11-,13+,14+,15-,16-/m1/s1.

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

(4R,5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)ethyl]-3-[(3S,5S)-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 436.58 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)ethyl]-3-[(3S,5S)-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 155117736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).