(4R,5S,6R)-3-[(3S,5S)-5-[[(5-hydroxy-1-methyl-4-oxopyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxohexan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C26H34N4O7S — CID 163448213

About (4R,5S,6R)-3-[(3S,5S)-5-[[(5-hydroxy-1-methyl-4-oxopyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxohexan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-3-[(3S,5S)-5-[[(5-hydroxy-1-methyl-4-oxopyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxohexan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 163448213) has the molecular formula C26H34N4O7S and a molecular weight of 546.65 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[[(5-hydroxy-1-methyl-4-oxopyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxohexan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[(3S,5S)-5-[[(5-hydroxy-1-methyl-4-oxopyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxohexan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 163448213
• Molecular Formula: C26H34N4O7S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.21
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[[(5-hydroxy-1-methyl-4-oxopyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxohexan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CCC(=O)C[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNC(=O)c4cc(=O)c(O)cn4C)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C26H34N4O7S/c1-5-15(31)6-12(2)20-21-13(3)23(22(26(36)37)30(21)25(20)35)38-16-7-14(27-10-16)9-28-24(34)17-8-18(32)19(33)11-29(17)4/h8,11-14,16,20-21,27,33H,5-7,9-10H2,1-4H3,(H,28,34)(H,36,37)/t12-,13+,14-,16-,20+,21+/m0/s1
• InChIKey: JFXUTTCXDJAOPX-UNQMSFHYSA-N
• XLogP: 1.06
• TPSA: 158.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[[(5-hydroxy-1-methyl-4-oxopyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxohexan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 163448213) is (4R,5S,6R)-3-[(3S,5S)-5-[[(5-hydroxy-1-methyl-4-oxopyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxohexan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-[[(5-hydroxy-1-methyl-4-oxopyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxohexan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCC(=O)C[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNC(=O)c4cc(=O)c(O)cn4C)C3)[C@H](C)[C@H]12.

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

The InChIKey is JFXUTTCXDJAOPX-UNQMSFHYSA-N. The full InChI is InChI=1S/C26H34N4O7S/c1-5-15(31)6-12(2)20-21-13(3)23(22(26(36)37)30(21)25(20)35)38-16-7-14(27-10-16)9-28-24(34)17-8-18(32)19(33)11-29(17)4/h8,11-14,16,20-21,27,33H,5-7,9-10H2,1-4H3,(H,28,34)(H,36,37)/t12-,13+,14-,16-,20+,21+/m0/s1.

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

(4R,5S,6R)-3-[(3S,5S)-5-[[(5-hydroxy-1-methyl-4-oxopyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxohexan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 546.65 g/mol, XLogP of 1.06, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[[(5-hydroxy-1-methyl-4-oxopyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxohexan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 163448213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).