(3S,8Z,10R,13S,15R)-10-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-15-[5-(5-phenylthiophen-2-yl)tetrazol-2-yl]-1,11-diazabicyclo[11.3.0]hexadec-8-ene-10-carboxylic acid

C33H41N7O6S — CID 70960633

About (3S,8Z,10R,13S,15R)-10-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-15-[5-(5-phenylthiophen-2-yl)tetrazol-2-yl]-1,11-diazabicyclo[11.3.0]hexadec-8-ene-10-carboxylic acid

(3S,8Z,10R,13S,15R)-10-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-15-[5-(5-phenylthiophen-2-yl)tetrazol-2-yl]-1,11-diazabicyclo[11.3.0]hexadec-8-ene-10-carboxylic acid (PubChem CID 70960633) has the molecular formula C33H41N7O6S and a molecular weight of 663.80 g/mol. Its IUPAC name is (3S,8Z,10R,13S,15R)-10-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-15-[5-(5-phenylthiophen-2-yl)tetrazol-2-yl]-1,11-diazabicyclo[11.3.0]hexadec-8-ene-10-carboxylic acid.

Molecular Properties

• Compound Name: (3S,8Z,10R,13S,15R)-10-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-15-[5-(5-phenylthiophen-2-yl)tetrazol-2-yl]-1,11-diazabicyclo[11.3.0]hexadec-8-ene-10-carboxylic acid
• PubChem CID: 70960633
• Molecular Formula: C33H41N7O6S
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.28
• IUPAC Name: (3S,8Z,10R,13S,15R)-10-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-15-[5-(5-phenylthiophen-2-yl)tetrazol-2-yl]-1,11-diazabicyclo[11.3.0]hexadec-8-ene-10-carboxylic acid
• SMILES: CC[C@]1(C(=O)O)/C=C\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](n3nnc(-c4ccc(-c5ccccc5)s4)n3)C[C@H]2C(=O)N1
• InChI: InChI=1S/C33H41N7O6S/c1-5-33(30(43)44)18-12-7-6-11-15-23(34-31(45)46-32(2,3)4)29(42)39-20-22(19-24(39)28(41)35-33)40-37-27(36-38-40)26-17-16-25(47-26)21-13-9-8-10-14-21/h8-10,12-14,16-18,22-24H,5-7,11,15,19-20H2,1-4H3,(H,34,45)(H,35,41)(H,43,44)/b18-12-/t22-,23+,24+,33-/m1/s1
• InChIKey: ZHOSFHQLMZBLKZ-WQQVCZFWSA-N
• XLogP: 4.58
• TPSA: 168.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8Z,10R,13S,15R)-10-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-15-[5-(5-phenylthiophen-2-yl)tetrazol-2-yl]-1,11-diazabicyclo[11.3.0]hexadec-8-ene-10-carboxylic acid?

The IUPAC name of (3S,8Z,10R,13S,15R)-10-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-15-[5-(5-phenylthiophen-2-yl)tetrazol-2-yl]-1,11-diazabicyclo[11.3.0]hexadec-8-ene-10-carboxylic acid (CID 70960633) is (3S,8Z,10R,13S,15R)-10-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-15-[5-(5-phenylthiophen-2-yl)tetrazol-2-yl]-1,11-diazabicyclo[11.3.0]hexadec-8-ene-10-carboxylic acid.

What is the SMILES notation for (3S,8Z,10R,13S,15R)-10-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-15-[5-(5-phenylthiophen-2-yl)tetrazol-2-yl]-1,11-diazabicyclo[11.3.0]hexadec-8-ene-10-carboxylic acid?

The canonical SMILES for (3S,8Z,10R,13S,15R)-10-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-15-[5-(5-phenylthiophen-2-yl)tetrazol-2-yl]-1,11-diazabicyclo[11.3.0]hexadec-8-ene-10-carboxylic acid is CC[C@]1(C(=O)O)/C=C\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](n3nnc(-c4ccc(-c5ccccc5)s4)n3)C[C@H]2C(=O)N1.

What is the InChIKey of (3S,8Z,10R,13S,15R)-10-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-15-[5-(5-phenylthiophen-2-yl)tetrazol-2-yl]-1,11-diazabicyclo[11.3.0]hexadec-8-ene-10-carboxylic acid?

The InChIKey is ZHOSFHQLMZBLKZ-WQQVCZFWSA-N. The full InChI is InChI=1S/C33H41N7O6S/c1-5-33(30(43)44)18-12-7-6-11-15-23(34-31(45)46-32(2,3)4)29(42)39-20-22(19-24(39)28(41)35-33)40-37-27(36-38-40)26-17-16-25(47-26)21-13-9-8-10-14-21/h8-10,12-14,16-18,22-24H,5-7,11,15,19-20H2,1-4H3,(H,34,45)(H,35,41)(H,43,44)/b18-12-/t22-,23+,24+,33-/m1/s1.

What are the key properties of (3S,8Z,10R,13S,15R)-10-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-15-[5-(5-phenylthiophen-2-yl)tetrazol-2-yl]-1,11-diazabicyclo[11.3.0]hexadec-8-ene-10-carboxylic acid?

(3S,8Z,10R,13S,15R)-10-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-15-[5-(5-phenylthiophen-2-yl)tetrazol-2-yl]-1,11-diazabicyclo[11.3.0]hexadec-8-ene-10-carboxylic acid has a molecular weight of 663.80 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8Z,10R,13S,15R)-10-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-15-[5-(5-phenylthiophen-2-yl)tetrazol-2-yl]-1,11-diazabicyclo[11.3.0]hexadec-8-ene-10-carboxylic acid is sourced from PubChem (CID 70960633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).