methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate

C35H52N6O10 — CID 58780194

About methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate

methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate (PubChem CID 58780194) has the molecular formula C35H52N6O10 and a molecular weight of 716.83 g/mol. Its IUPAC name is methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
• PubChem CID: 58780194
• Molecular Formula: C35H52N6O10
• Molecular Weight: 716.83 g/mol
• Exact Mass: 716.37
• IUPAC Name: methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
• SMILES: COC(=O)[C@@H]1C/C=C\COc2ccc(cc2)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N1
• InChI: InChI=1S/C35H52N6O10/c1-22(42)37-27-21-23-15-17-24(18-16-23)49-20-12-10-14-26(30(45)48-8)39-28(43)25(38-29(27)44)13-9-11-19-36-31(40-32(46)50-34(2,3)4)41-33(47)51-35(5,6)7/h10,12,15-18,25-27H,9,11,13-14,19-21H2,1-8H3,(H,37,42)(H,38,44)(H,39,43)(H2,36,40,41,46,47)/b12-10-/t25-,26-,27-/m0/s1
• InChIKey: SZGCJEUAGDFPMK-MROZCYBGSA-N
• XLogP: 2.79
• TPSA: 211.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.83
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?

The IUPAC name of methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate (CID 58780194) is methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate.

What is the SMILES notation for methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?

The canonical SMILES for methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate is COC(=O)[C@@H]1C/C=C\COc2ccc(cc2)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N1.

What is the InChIKey of methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?

The InChIKey is SZGCJEUAGDFPMK-MROZCYBGSA-N. The full InChI is InChI=1S/C35H52N6O10/c1-22(42)37-27-21-23-15-17-24(18-16-23)49-20-12-10-14-26(30(45)48-8)39-28(43)25(38-29(27)44)13-9-11-19-36-31(40-32(46)50-34(2,3)4)41-33(47)51-35(5,6)7/h10,12,15-18,25-27H,9,11,13-14,19-21H2,1-8H3,(H,37,42)(H,38,44)(H,39,43)(H2,36,40,41,46,47)/b12-10-/t25-,26-,27-/m0/s1.

What are the key properties of methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?

methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate has a molecular weight of 716.83 g/mol, XLogP of 2.79, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate is sourced from PubChem (CID 58780194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).