(1S,4R,6S,7Z,15S,19S,23R)-21-(4-methoxyquinoline-2-carbonyl)-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17,21-triazatetracyclo[15.6.0.04,6.019,23]tricos-7-ene-4-carboxylic acid

C38H48N4O8 — CID 160865042

About (1S,4R,6S,7Z,15S,19S,23R)-21-(4-methoxyquinoline-2-carbonyl)-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17,21-triazatetracyclo[15.6.0.04,6.019,23]tricos-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,15S,19S,23R)-21-(4-methoxyquinoline-2-carbonyl)-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17,21-triazatetracyclo[15.6.0.04,6.019,23]tricos-7-ene-4-carboxylic acid (PubChem CID 160865042) has the molecular formula C38H48N4O8 and a molecular weight of 688.82 g/mol. Its IUPAC name is (1S,4R,6S,7Z,15S,19S,23R)-21-(4-methoxyquinoline-2-carbonyl)-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17,21-triazatetracyclo[15.6.0.04,6.019,23]tricos-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,15S,19S,23R)-21-(4-methoxyquinoline-2-carbonyl)-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17,21-triazatetracyclo[15.6.0.04,6.019,23]tricos-7-ene-4-carboxylic acid
• PubChem CID: 160865042
• Molecular Formula: C38H48N4O8
• Molecular Weight: 688.82 g/mol
• Exact Mass: 688.35
• IUPAC Name: (1S,4R,6S,7Z,15S,19S,23R)-21-(4-methoxyquinoline-2-carbonyl)-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17,21-triazatetracyclo[15.6.0.04,6.019,23]tricos-7-ene-4-carboxylic acid
• SMILES: COc1cc(C(=O)N2C[C@H]3CN4C(=O)[C@H](CC(=O)OC(C)(C)C)CCCCCC/C=C\[C@@H]5C[C@@]5(C(=O)O)NC(=O)[C@@H]4[C@H]3C2)nc2ccccc12
• InChI: InChI=1S/C38H48N4O8/c1-37(2,3)50-31(43)17-23-13-9-7-5-6-8-10-14-25-19-38(25,36(47)48)40-33(44)32-27-22-41(20-24(27)21-42(32)34(23)45)35(46)29-18-30(49-4)26-15-11-12-16-28(26)39-29/h10-12,14-16,18,23-25,27,32H,5-9,13,17,19-22H2,1-4H3,(H,40,44)(H,47,48)/b14-10-/t23-,24-,25+,27-,32-,38+/m0/s1
• InChIKey: NZNTZSZRMGQJNH-HALDOIMPSA-N
• XLogP: 4.36
• TPSA: 155.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.82
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,15S,19S,23R)-21-(4-methoxyquinoline-2-carbonyl)-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17,21-triazatetracyclo[15.6.0.04,6.019,23]tricos-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,15S,19S,23R)-21-(4-methoxyquinoline-2-carbonyl)-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17,21-triazatetracyclo[15.6.0.04,6.019,23]tricos-7-ene-4-carboxylic acid (CID 160865042) is (1S,4R,6S,7Z,15S,19S,23R)-21-(4-methoxyquinoline-2-carbonyl)-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17,21-triazatetracyclo[15.6.0.04,6.019,23]tricos-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,7Z,15S,19S,23R)-21-(4-methoxyquinoline-2-carbonyl)-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17,21-triazatetracyclo[15.6.0.04,6.019,23]tricos-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,15S,19S,23R)-21-(4-methoxyquinoline-2-carbonyl)-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17,21-triazatetracyclo[15.6.0.04,6.019,23]tricos-7-ene-4-carboxylic acid is COc1cc(C(=O)N2C[C@H]3CN4C(=O)[C@H](CC(=O)OC(C)(C)C)CCCCCC/C=C\[C@@H]5C[C@@]5(C(=O)O)NC(=O)[C@@H]4[C@H]3C2)nc2ccccc12.

What is the InChIKey of (1S,4R,6S,7Z,15S,19S,23R)-21-(4-methoxyquinoline-2-carbonyl)-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17,21-triazatetracyclo[15.6.0.04,6.019,23]tricos-7-ene-4-carboxylic acid?

The InChIKey is NZNTZSZRMGQJNH-HALDOIMPSA-N. The full InChI is InChI=1S/C38H48N4O8/c1-37(2,3)50-31(43)17-23-13-9-7-5-6-8-10-14-25-19-38(25,36(47)48)40-33(44)32-27-22-41(20-24(27)21-42(32)34(23)45)35(46)29-18-30(49-4)26-15-11-12-16-28(26)39-29/h10-12,14-16,18,23-25,27,32H,5-9,13,17,19-22H2,1-4H3,(H,40,44)(H,47,48)/b14-10-/t23-,24-,25+,27-,32-,38+/m0/s1.

What are the key properties of (1S,4R,6S,7Z,15S,19S,23R)-21-(4-methoxyquinoline-2-carbonyl)-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17,21-triazatetracyclo[15.6.0.04,6.019,23]tricos-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,15S,19S,23R)-21-(4-methoxyquinoline-2-carbonyl)-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17,21-triazatetracyclo[15.6.0.04,6.019,23]tricos-7-ene-4-carboxylic acid has a molecular weight of 688.82 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,15S,19S,23R)-21-(4-methoxyquinoline-2-carbonyl)-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17,21-triazatetracyclo[15.6.0.04,6.019,23]tricos-7-ene-4-carboxylic acid is sourced from PubChem (CID 160865042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).