(1S,4R,6S,7Z,14S)-14-formamido-N-naphthalen-2-ylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C29H34N4O6S — CID 89016083

About (1S,4R,6S,7Z,14S)-14-formamido-N-naphthalen-2-ylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S)-14-formamido-N-naphthalen-2-ylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 89016083) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S)-14-formamido-N-naphthalen-2-ylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S)-14-formamido-N-naphthalen-2-ylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 89016083
• Molecular Formula: C29H34N4O6S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.22
• IUPAC Name: (1S,4R,6S,7Z,14S)-14-formamido-N-naphthalen-2-ylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=CN[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C29H34N4O6S/c34-19-30-24-12-5-3-1-2-4-11-22-18-29(22,31-26(35)25-13-8-16-33(25)27(24)36)28(37)32-40(38,39)23-15-14-20-9-6-7-10-21(20)17-23/h4,6-7,9-11,14-15,17,19,22,24-25H,1-3,5,8,12-13,16,18H2,(H,30,34)(H,31,35)(H,32,37)/b11-4-/t22-,24+,25+,29-/m1/s1
• InChIKey: VBFJDGSVLHKARF-VGGQXKRRSA-N
• XLogP: 2.15
• TPSA: 141.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S)-14-formamido-N-naphthalen-2-ylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S)-14-formamido-N-naphthalen-2-ylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 89016083) is (1S,4R,6S,7Z,14S)-14-formamido-N-naphthalen-2-ylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S)-14-formamido-N-naphthalen-2-ylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S)-14-formamido-N-naphthalen-2-ylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=CN[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (1S,4R,6S,7Z,14S)-14-formamido-N-naphthalen-2-ylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is VBFJDGSVLHKARF-VGGQXKRRSA-N. The full InChI is InChI=1S/C29H34N4O6S/c34-19-30-24-12-5-3-1-2-4-11-22-18-29(22,31-26(35)25-13-8-16-33(25)27(24)36)28(37)32-40(38,39)23-15-14-20-9-6-7-10-21(20)17-23/h4,6-7,9-11,14-15,17,19,22,24-25H,1-3,5,8,12-13,16,18H2,(H,30,34)(H,31,35)(H,32,37)/b11-4-/t22-,24+,25+,29-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S)-14-formamido-N-naphthalen-2-ylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S)-14-formamido-N-naphthalen-2-ylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 566.68 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S)-14-formamido-N-naphthalen-2-ylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 89016083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).