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

C23H34N6O6S — CID 159944148

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

(4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-amino-4-nitrosopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 159944148) has the molecular formula C23H34N6O6S and a molecular weight of 522.63 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-amino-4-nitrosopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-amino-4-nitrosopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 159944148
• Molecular Formula: C23H34N6O6S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.23
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-amino-4-nitrosopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CNCC(=O)C[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC(N=O)[C@H](N)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C23H34N6O6S/c1-10(4-12(30)6-25-3)17-18-11(2)20(19(23(33)34)29(18)22(17)32)36-13-5-15(26-7-13)21(31)28-8-14(24)16(9-28)27-35/h10-11,13-18,25-26H,4-9,24H2,1-3H3,(H,33,34)/t10-,11+,13-,14+,15-,16?,17+,18+/m0/s1
• InChIKey: DLHGPTGSDURAHW-DAPZFREQSA-N
• XLogP: -0.66
• TPSA: 174.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-amino-4-nitrosopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 159944148) is (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-amino-4-nitrosopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-amino-4-nitrosopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNCC(=O)C[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC(N=O)[C@H](N)C4)C3)[C@H](C)[C@H]12.

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

The InChIKey is DLHGPTGSDURAHW-DAPZFREQSA-N. The full InChI is InChI=1S/C23H34N6O6S/c1-10(4-12(30)6-25-3)17-18-11(2)20(19(23(33)34)29(18)22(17)32)36-13-5-15(26-7-13)21(31)28-8-14(24)16(9-28)27-35/h10-11,13-18,25-26H,4-9,24H2,1-3H3,(H,33,34)/t10-,11+,13-,14+,15-,16?,17+,18+/m0/s1.

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

(4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-amino-4-nitrosopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 522.63 g/mol, XLogP of -0.66, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-amino-4-nitrosopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 159944148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).