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

C37H33N7O17S2 — CID 57302452

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

(6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[[5-(carboxymethyl)tetrazol-1-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57302452) has the molecular formula C37H33N7O17S2 and a molecular weight of 911.84 g/mol. Its IUPAC name is (6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[[5-(carboxymethyl)tetrazol-1-yl]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-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[[5-(carboxymethyl)tetrazol-1-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57302452
• Molecular Formula: C37H33N7O17S2
• Molecular Weight: 911.84 g/mol
• Exact Mass: 911.14
• IUPAC Name: (6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[[5-(carboxymethyl)tetrazol-1-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)C(NC(=O)c2c(C)oc3c(OC(C)=O)c(OC(C)=O)ccc3c2=O)c2ccc(OCC(=O)O)cc2)C(=O)N2C(C(=O)O)=C(CSn3nnnc3CC(=O)O)CS[C@H]21
• InChI: InChI=1S/C37H33N7O17S2/c1-15-26(29(51)21-9-10-22(60-16(2)45)31(30(21)59-15)61-17(3)46)32(52)38-27(18-5-7-20(8-6-18)58-12-25(49)50)33(53)39-37(57-4)35(56)43-28(34(54)55)19(13-62-36(37)43)14-63-44-23(11-24(47)48)40-41-42-44/h5-10,27,36H,11-14H2,1-4H3,(H,38,52)(H,39,53)(H,47,48)(H,49,50)(H,54,55)/t27?,36-,37-/m0/s1
• InChIKey: GSYONAAJCFMVLA-XOFDMFBDSA-N
• XLogP: 0.41
• TPSA: 335.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.84
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[[5-(carboxymethyl)tetrazol-1-yl]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-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[[5-(carboxymethyl)tetrazol-1-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57302452) is (6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[[5-(carboxymethyl)tetrazol-1-yl]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-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[[5-(carboxymethyl)tetrazol-1-yl]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-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[[5-(carboxymethyl)tetrazol-1-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)C(NC(=O)c2c(C)oc3c(OC(C)=O)c(OC(C)=O)ccc3c2=O)c2ccc(OCC(=O)O)cc2)C(=O)N2C(C(=O)O)=C(CSn3nnnc3CC(=O)O)CS[C@H]21.

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

The InChIKey is GSYONAAJCFMVLA-XOFDMFBDSA-N. The full InChI is InChI=1S/C37H33N7O17S2/c1-15-26(29(51)21-9-10-22(60-16(2)45)31(30(21)59-15)61-17(3)46)32(52)38-27(18-5-7-20(8-6-18)58-12-25(49)50)33(53)39-37(57-4)35(56)43-28(34(54)55)19(13-62-36(37)43)14-63-44-23(11-24(47)48)40-41-42-44/h5-10,27,36H,11-14H2,1-4H3,(H,38,52)(H,39,53)(H,47,48)(H,49,50)(H,54,55)/t27?,36-,37-/m0/s1.

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

(6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[[5-(carboxymethyl)tetrazol-1-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 911.84 g/mol, XLogP of 0.41, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[[5-(carboxymethyl)tetrazol-1-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57302452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).