benzhydryl (6S)-7-amino-3-[[11-(hydroxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H28N6O4S2 — CID 18641236

About benzhydryl (6S)-7-amino-3-[[11-(hydroxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-7-amino-3-[[11-(hydroxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18641236) has the molecular formula C30H28N6O4S2 and a molecular weight of 600.73 g/mol. Its IUPAC name is benzhydryl (6S)-7-amino-3-[[11-(hydroxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-7-amino-3-[[11-(hydroxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 18641236
• Molecular Formula: C30H28N6O4S2
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.16
• IUPAC Name: benzhydryl (6S)-7-amino-3-[[11-(hydroxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3c4c(nc5nc(CO)nn35)CCC4)CS[C@@H]12
• InChI: InChI=1S/C30H28N6O4S2/c31-23-26(38)35-24(29(39)40-25(17-8-3-1-4-9-17)18-10-5-2-6-11-18)19(16-42-28(23)35)15-41-27-20-12-7-13-21(20)32-30-33-22(14-37)34-36(27)30/h1-6,8-11,23,25,28,37H,7,12-16,31H2/t23?,28-/m0/s1
• InChIKey: HXPIJFBNQQEXAS-WOKNPCPGSA-N
• XLogP: 3.03
• TPSA: 135.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-amino-3-[[11-(hydroxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-7-amino-3-[[11-(hydroxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18641236) is benzhydryl (6S)-7-amino-3-[[11-(hydroxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-7-amino-3-[[11-(hydroxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-7-amino-3-[[11-(hydroxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3c4c(nc5nc(CO)nn35)CCC4)CS[C@@H]12.

What is the InChIKey of benzhydryl (6S)-7-amino-3-[[11-(hydroxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HXPIJFBNQQEXAS-WOKNPCPGSA-N. The full InChI is InChI=1S/C30H28N6O4S2/c31-23-26(38)35-24(29(39)40-25(17-8-3-1-4-9-17)18-10-5-2-6-11-18)19(16-42-28(23)35)15-41-27-20-12-7-13-21(20)32-30-33-22(14-37)34-36(27)30/h1-6,8-11,23,25,28,37H,7,12-16,31H2/t23?,28-/m0/s1.

What are the key properties of benzhydryl (6S)-7-amino-3-[[11-(hydroxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-7-amino-3-[[11-(hydroxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 600.73 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-amino-3-[[11-(hydroxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18641236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).