(1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide

C41H45N7O7S — CID 131982843

About (1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide

(1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide (PubChem CID 131982843) has the molecular formula C41H45N7O7S and a molecular weight of 779.92 g/mol. Its IUPAC name is (1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide
• PubChem CID: 131982843
• Molecular Formula: C41H45N7O7S
• Molecular Weight: 779.92 g/mol
• Exact Mass: 779.31
• IUPAC Name: (1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide
• SMILES: Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\C3CC[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1
• InChI: InChI=1S/C41H45N7O7S/c1-25-22-43-34(23-42-25)36(49)44-33-16-6-4-2-3-5-11-26-19-20-41(26,40(52)47-56(53,54)28-17-18-28)46-37(50)35-21-27(24-48(35)39(33)51)55-38-31-14-8-7-12-29(31)30-13-9-10-15-32(30)45-38/h5,7-15,22-23,26-28,33,35H,2-4,6,16-21,24H2,1H3,(H,44,49)(H,46,50)(H,47,52)/b11-5-/t26?,27-,33+,35+,41-/m1/s1
• InChIKey: DDDDZYJPMIJYOM-PQSPHOHFSA-N
• XLogP: 4.03
• TPSA: 189.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.92
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide?

The IUPAC name of (1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide (CID 131982843) is (1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide?

The canonical SMILES for (1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide is Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\C3CC[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1.

What is the InChIKey of (1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide?

The InChIKey is DDDDZYJPMIJYOM-PQSPHOHFSA-N. The full InChI is InChI=1S/C41H45N7O7S/c1-25-22-43-34(23-42-25)36(49)44-33-16-6-4-2-3-5-11-26-19-20-41(26,40(52)47-56(53,54)28-17-18-28)46-37(50)35-21-27(24-48(35)39(33)51)55-38-31-14-8-7-12-29(31)30-13-9-10-15-32(30)45-38/h5,7-15,22-23,26-28,33,35H,2-4,6,16-21,24H2,1H3,(H,44,49)(H,46,50)(H,47,52)/b11-5-/t26?,27-,33+,35+,41-/m1/s1.

What are the key properties of (1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide?

(1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide has a molecular weight of 779.92 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide is sourced from PubChem (CID 131982843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).