(6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-diacetyloxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C35H31N7O15S2 — CID 57048184

About (6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-diacetyloxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-diacetyloxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57048184) has the molecular formula C35H31N7O15S2 and a molecular weight of 853.80 g/mol. Its IUPAC name is (6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-diacetyloxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-diacetyloxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57048184
• Molecular Formula: C35H31N7O15S2
• Molecular Weight: 853.80 g/mol
• Exact Mass: 853.13
• IUPAC Name: (6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-diacetyloxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)C(NC(=O)c2coc3cc(OC(C)=O)c(OC(C)=O)cc3c2=O)c2ccc(OCC(=O)O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21
• InChI: InChI=1S/C35H31N7O15S2/c1-15(43)56-23-9-20-22(10-24(23)57-16(2)44)55-11-21(28(20)47)29(48)36-26(17-5-7-19(8-6-17)54-12-25(45)46)30(49)37-35(53-4)32(52)42-27(31(50)51)18(13-58-33(35)42)14-59-34-38-39-40-41(34)3/h5-11,26,33H,12-14H2,1-4H3,(H,36,48)(H,37,49)(H,45,46)(H,50,51)/t26?,33-,35-/m0/s1
• InChIKey: HPGUBESUMGLSNB-KMUFOHJGSA-N
• XLogP: 0.61
• TPSA: 297.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.80
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-diacetyloxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-diacetyloxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57048184) is (6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-diacetyloxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-diacetyloxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-diacetyloxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)C(NC(=O)c2coc3cc(OC(C)=O)c(OC(C)=O)cc3c2=O)c2ccc(OCC(=O)O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21.

What is the InChIKey of (6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-diacetyloxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HPGUBESUMGLSNB-KMUFOHJGSA-N. The full InChI is InChI=1S/C35H31N7O15S2/c1-15(43)56-23-9-20-22(10-24(23)57-16(2)44)55-11-21(28(20)47)29(48)36-26(17-5-7-19(8-6-17)54-12-25(45)46)30(49)37-35(53-4)32(52)42-27(31(50)51)18(13-58-33(35)42)14-59-34-38-39-40-41(34)3/h5-11,26,33H,12-14H2,1-4H3,(H,36,48)(H,37,49)(H,45,46)(H,50,51)/t26?,33-,35-/m0/s1.

What are the key properties of (6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-diacetyloxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-diacetyloxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 853.80 g/mol, XLogP of 0.61, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-diacetyloxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57048184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).