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

C23H34N6O5S — CID 67586866

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

(4R,5S,6S)-3-[(3S,5S)-1-ethanimidoyl-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67586866) has the molecular formula C23H34N6O5S and a molecular weight of 506.63 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-1-ethanimidoyl-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(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,5S)-1-ethanimidoyl-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67586866
• Molecular Formula: C23H34N6O5S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.23
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-1-ethanimidoyl-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: [H]/N=C/N1CCCN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H](C(C)O)[C@H]4[C@H]3C)CN2/C(C)=N/[H])CC1
• InChI: InChI=1S/C23H34N6O5S/c1-12-18-17(13(2)30)22(32)29(18)19(23(33)34)20(12)35-15-9-16(28(10-15)14(3)25)21(31)27-6-4-5-26(11-24)7-8-27/h11-13,15-18,24-25,30H,4-10H2,1-3H3,(H,33,34)/b24-11+,25-14+/t12-,13?,15+,16+,17-,18-/m1/s1
• InChIKey: FXOMTNUJBFEUCD-ZBJRXRCISA-N
• XLogP: 0.45
• TPSA: 152.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-1-ethanimidoyl-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(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,5S)-1-ethanimidoyl-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67586866) is (4R,5S,6S)-3-[(3S,5S)-1-ethanimidoyl-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(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,5S)-1-ethanimidoyl-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(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,5S)-1-ethanimidoyl-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C/N1CCCN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H](C(C)O)[C@H]4[C@H]3C)CN2/C(C)=N/[H])CC1.

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

The InChIKey is FXOMTNUJBFEUCD-ZBJRXRCISA-N. The full InChI is InChI=1S/C23H34N6O5S/c1-12-18-17(13(2)30)22(32)29(18)19(23(33)34)20(12)35-15-9-16(28(10-15)14(3)25)21(31)27-6-4-5-26(11-24)7-8-27/h11-13,15-18,24-25,30H,4-10H2,1-3H3,(H,33,34)/b24-11+,25-14+/t12-,13?,15+,16+,17-,18-/m1/s1.

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

(4R,5S,6S)-3-[(3S,5S)-1-ethanimidoyl-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 506.63 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-1-ethanimidoyl-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67586866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).