(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C29H36N6O5S — CID 160554464

About (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 160554464) has the molecular formula C29H36N6O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• PubChem CID: 160554464
• Molecular Formula: C29H36N6O5S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.25
• IUPAC Name: (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• SMILES: CN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](n3nnc(-c4ccccc4)n3)C[C@H]2C1=O
• InChI: InChI=1S/C29H36N6O5S/c1-34-14-8-3-2-7-11-20-17-29(20,28(38)32-41(39,40)22-12-13-22)18-25(36)23-15-21(16-24(23)27(34)37)35-31-26(30-33-35)19-9-5-4-6-10-19/h4-7,9-11,20-24H,2-3,8,12-18H2,1H3,(H,32,38)/b11-7-/t20-,21-,23-,24-,29-/m1/s1
• InChIKey: SGGLZARLRQPSDR-COKKZADYSA-N
• XLogP: 2.68
• TPSA: 144.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The IUPAC name of (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 160554464) is (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

What is the SMILES notation for (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The canonical SMILES for (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is CN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](n3nnc(-c4ccccc4)n3)C[C@H]2C1=O.

What is the InChIKey of (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The InChIKey is SGGLZARLRQPSDR-COKKZADYSA-N. The full InChI is InChI=1S/C29H36N6O5S/c1-34-14-8-3-2-7-11-20-17-29(20,28(38)32-41(39,40)22-12-13-22)18-25(36)23-15-21(16-24(23)27(34)37)35-31-26(30-33-35)19-9-5-4-6-10-19/h4-7,9-11,20-24H,2-3,8,12-18H2,1H3,(H,32,38)/b11-7-/t20-,21-,23-,24-,29-/m1/s1.

What are the key properties of (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 580.71 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 160554464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).