(4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(diaminomethylideneamino)methoxymethylamino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane

C24H41N7O6S — CID 159100959

About (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(diaminomethylideneamino)methoxymethylamino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane

(4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(diaminomethylideneamino)methoxymethylamino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane (PubChem CID 159100959) has the molecular formula C24H41N7O6S and a molecular weight of 555.70 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(diaminomethylideneamino)methoxymethylamino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(diaminomethylideneamino)methoxymethylamino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane
• PubChem CID: 159100959
• Molecular Formula: C24H41N7O6S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.28
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(diaminomethylideneamino)methoxymethylamino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane
• SMILES: C.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)N4CC[C@H](NCOCN=C(N)N)C4)N(C)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C23H37N7O6S.CH4/c1-11-17-16(12(2)31)21(33)30(17)18(22(34)35)19(11)37-14-6-15(28(3)8-14)20(32)29-5-4-13(7-29)26-9-36-10-27-23(24)25;/h11-17,26,31H,4-10H2,1-3H3,(H,34,35)(H4,24,25,27);1H4/t11-,12-,13+,14+,15+,16-,17-;/m1./s1
• InChIKey: KDGSQNVYQJDQNG-YNPGCEGLSA-N
• XLogP: -1.02
• TPSA: 187.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(diaminomethylideneamino)methoxymethylamino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane?

The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(diaminomethylideneamino)methoxymethylamino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane (CID 159100959) is (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(diaminomethylideneamino)methoxymethylamino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane.

What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(diaminomethylideneamino)methoxymethylamino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane?

The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(diaminomethylideneamino)methoxymethylamino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane is C.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)N4CC[C@H](NCOCN=C(N)N)C4)N(C)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(diaminomethylideneamino)methoxymethylamino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane?

The InChIKey is KDGSQNVYQJDQNG-YNPGCEGLSA-N. The full InChI is InChI=1S/C23H37N7O6S.CH4/c1-11-17-16(12(2)31)21(33)30(17)18(22(34)35)19(11)37-14-6-15(28(3)8-14)20(32)29-5-4-13(7-29)26-9-36-10-27-23(24)25;/h11-17,26,31H,4-10H2,1-3H3,(H,34,35)(H4,24,25,27);1H4/t11-,12-,13+,14+,15+,16-,17-;/m1./s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(diaminomethylideneamino)methoxymethylamino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane?

(4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(diaminomethylideneamino)methoxymethylamino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane has a molecular weight of 555.70 g/mol, XLogP of -1.02, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(diaminomethylideneamino)methoxymethylamino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane is sourced from PubChem (CID 159100959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).