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

C18H21N4O5S2- — CID 58595073

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

(4R,5S,6S)-3-[(3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58595073) has the molecular formula C18H21N4O5S2- and a molecular weight of 437.52 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58595073
• Molecular Formula: C18H21N4O5S2-
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.10
• IUPAC Name: (4R,5S,6S)-3-[(3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CCN(c4nc(C(N)=O)cs4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C18H22N4O5S2/c1-7-12-11(8(2)23)16(25)22(12)13(17(26)27)14(7)29-9-3-4-21(5-9)18-20-10(6-28-18)15(19)24/h6-9,11-12,23H,3-5H2,1-2H3,(H2,19,24)(H,26,27)/p-1/t7-,8-,9-,11-,12-/m1/s1
• InChIKey: NPPBQCDOPWBMOF-VFWMFTPISA-M
• XLogP: -0.63
• TPSA: 139.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S)-3-[(3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58595073) is (4R,5S,6S)-3-[(3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for (4R,5S,6S)-3-[(3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CCN(c4nc(C(N)=O)cs4)C3)[C@H](C)[C@H]12.

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

The InChIKey is NPPBQCDOPWBMOF-VFWMFTPISA-M. The full InChI is InChI=1S/C18H22N4O5S2/c1-7-12-11(8(2)23)16(25)22(12)13(17(26)27)14(7)29-9-3-4-21(5-9)18-20-10(6-28-18)15(19)24/h6-9,11-12,23H,3-5H2,1-2H3,(H2,19,24)(H,26,27)/p-1/t7-,8-,9-,11-,12-/m1/s1.

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

(4R,5S,6S)-3-[(3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 437.52 g/mol, XLogP of -0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58595073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).