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

C20H31N3O4S — CID 70275057

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

(4R,5S,6S)-3-[(3S,5R)-5-(4-aminocyclohexyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70275057) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5R)-5-(4-aminocyclohexyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5R)-5-(4-aminocyclohexyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 70275057
• Molecular Formula: C20H31N3O4S
• Molecular Weight: 409.55 g/mol
• Exact Mass: 409.20
• IUPAC Name: (4R,5S,6S)-3-[(3S,5R)-5-(4-aminocyclohexyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](C4CCC(N)CC4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C20H31N3O4S/c1-9-16-15(10(2)24)19(25)23(16)17(20(26)27)18(9)28-13-7-14(22-8-13)11-3-5-12(21)6-4-11/h9-16,22,24H,3-8,21H2,1-2H3,(H,26,27)/t9-,10-,11?,12?,13+,14-,15-,16-/m1/s1
• InChIKey: OPSJUGGORUAUQM-SWRMBLHASA-N
• XLogP: 1.12
• TPSA: 115.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.55
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S)-3-[(3S,5R)-5-(4-aminocyclohexyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70275057) is (4R,5S,6S)-3-[(3S,5R)-5-(4-aminocyclohexyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6S)-3-[(3S,5R)-5-(4-aminocyclohexyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](C4CCC(N)CC4)C3)[C@H](C)[C@H]12.

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

The InChIKey is OPSJUGGORUAUQM-SWRMBLHASA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-9-16-15(10(2)24)19(25)23(16)17(20(26)27)18(9)28-13-7-14(22-8-13)11-3-5-12(21)6-4-11/h9-16,22,24H,3-8,21H2,1-2H3,(H,26,27)/t9-,10-,11?,12?,13+,14-,15-,16-/m1/s1.

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

(4R,5S,6S)-3-[(3S,5R)-5-(4-aminocyclohexyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 409.55 g/mol, XLogP of 1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5R)-5-(4-aminocyclohexyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70275057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).