(1S,4R,6S,7Z,11R,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-13-ethyl-11-methyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C42H55N5O9S — CID 158287943

About (1S,4R,6S,7Z,11R,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-13-ethyl-11-methyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,11R,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-13-ethyl-11-methyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 158287943) has the molecular formula C42H55N5O9S and a molecular weight of 805.99 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11R,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-13-ethyl-11-methyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,11R,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-13-ethyl-11-methyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 158287943
• Molecular Formula: C42H55N5O9S
• Molecular Weight: 805.99 g/mol
• Exact Mass: 805.37
• IUPAC Name: (1S,4R,6S,7Z,11R,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-13-ethyl-11-methyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)N(C)CCO5)CN2C(=O)[C@H]1CC(=O)C(=O)N(C)C
• InChI: InChI=1S/C42H55N5O9S/c1-6-26-19-25(2)9-7-8-10-27-22-42(27,41(52)44-57(53,54)29-11-12-29)23-36(49)34-20-28(24-47(34)39(50)32(26)21-35(48)40(51)45(3)4)56-38-31-13-14-33-37(30(31)15-16-43-38)55-18-17-46(33)5/h8,10,13-16,25-29,32,34H,6-7,9,11-12,17-24H2,1-5H3,(H,44,52)/b10-8-/t25-,26-,27-,28-,32+,34+,42-/m1/s1
• InChIKey: DBKPPENHPMFXLZ-GQMLSXLXSA-N
• XLogP: 4.05
• TPSA: 172.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.99
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,11R,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-13-ethyl-11-methyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,11R,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-13-ethyl-11-methyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 158287943) is (1S,4R,6S,7Z,11R,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-13-ethyl-11-methyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,11R,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-13-ethyl-11-methyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,11R,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-13-ethyl-11-methyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)N(C)CCO5)CN2C(=O)[C@H]1CC(=O)C(=O)N(C)C.

What is the InChIKey of (1S,4R,6S,7Z,11R,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-13-ethyl-11-methyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is DBKPPENHPMFXLZ-GQMLSXLXSA-N. The full InChI is InChI=1S/C42H55N5O9S/c1-6-26-19-25(2)9-7-8-10-27-22-42(27,41(52)44-57(53,54)29-11-12-29)23-36(49)34-20-28(24-47(34)39(50)32(26)21-35(48)40(51)45(3)4)56-38-31-13-14-33-37(30(31)15-16-43-38)55-18-17-46(33)5/h8,10,13-16,25-29,32,34H,6-7,9,11-12,17-24H2,1-5H3,(H,44,52)/b10-8-/t25-,26-,27-,28-,32+,34+,42-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,11R,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-13-ethyl-11-methyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,11R,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-13-ethyl-11-methyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 805.99 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11R,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-13-ethyl-11-methyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 158287943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).