(6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[(N,N-diethylcarbamimidoyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H31N5O7S2 — CID 70565546

About (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[(N,N-diethylcarbamimidoyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[(N,N-diethylcarbamimidoyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70565546) has the molecular formula C20H31N5O7S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[(N,N-diethylcarbamimidoyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[(N,N-diethylcarbamimidoyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70565546
• Molecular Formula: C20H31N5O7S2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.17
• IUPAC Name: (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[(N,N-diethylcarbamimidoyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=C(/SCC1=C(C(=O)O)N2C(=O)[C@](NC(=O)CCCC(N)C(=O)O)(OC)[C@@H]2SC1)N(CC)CC
• InChI: InChI=1S/C20H31N5O7S2/c1-4-24(5-2)19(22)34-10-11-9-33-18-20(32-3,17(31)25(18)14(11)16(29)30)23-13(26)8-6-7-12(21)15(27)28/h12,18,22H,4-10,21H2,1-3H3,(H,23,26)(H,27,28)(H,29,30)/b22-19+/t12?,18-,20-/m0/s1
• InChIKey: XAYXMWVTDFLQNN-DHDMSAGMSA-N
• XLogP: 0.29
• TPSA: 186.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[(N,N-diethylcarbamimidoyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[(N,N-diethylcarbamimidoyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70565546) is (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[(N,N-diethylcarbamimidoyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[(N,N-diethylcarbamimidoyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[(N,N-diethylcarbamimidoyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C(/SCC1=C(C(=O)O)N2C(=O)[C@](NC(=O)CCCC(N)C(=O)O)(OC)[C@@H]2SC1)N(CC)CC.

What is the InChIKey of (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[(N,N-diethylcarbamimidoyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XAYXMWVTDFLQNN-DHDMSAGMSA-N. The full InChI is InChI=1S/C20H31N5O7S2/c1-4-24(5-2)19(22)34-10-11-9-33-18-20(32-3,17(31)25(18)14(11)16(29)30)23-13(26)8-6-7-12(21)15(27)28/h12,18,22H,4-10,21H2,1-3H3,(H,23,26)(H,27,28)(H,29,30)/b22-19+/t12?,18-,20-/m0/s1.

What are the key properties of (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[(N,N-diethylcarbamimidoyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[(N,N-diethylcarbamimidoyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 517.63 g/mol, XLogP of 0.29, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[(N,N-diethylcarbamimidoyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70565546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).