(1S,4R,6S,7Z,14S,18S,22R)-20-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid

C42H49N5O8 — CID 44631935

About (1S,4R,6S,7Z,14S,18S,22R)-20-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18S,22R)-20-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid (PubChem CID 44631935) has the molecular formula C42H49N5O8 and a molecular weight of 751.88 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18S,22R)-20-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18S,22R)-20-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid
• PubChem CID: 44631935
• Molecular Formula: C42H49N5O8
• Molecular Weight: 751.88 g/mol
• Exact Mass: 751.36
• IUPAC Name: (1S,4R,6S,7Z,14S,18S,22R)-20-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid
• SMILES: COc1ccc(-c2cc(C(=O)N3C[C@H]4CN5C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]6C[C@@]6(C(=O)O)NC(=O)[C@@H]5[C@H]4C3)c3ccccc3n2)cc1
• InChI: InChI=1S/C42H49N5O8/c1-41(2,3)55-40(53)44-33-15-9-7-5-6-8-12-27-21-42(27,39(51)52)45-36(48)35-31-24-46(22-26(31)23-47(35)38(33)50)37(49)30-20-34(25-16-18-28(54-4)19-17-25)43-32-14-11-10-13-29(30)32/h8,10-14,16-20,26-27,31,33,35H,5-7,9,15,21-24H2,1-4H3,(H,44,53)(H,45,48)(H,51,52)/b12-8-/t26-,27+,31-,33-,35-,42+/m0/s1
• InChIKey: FHIFYAFPORYWDY-BCWSGNBYSA-N
• XLogP: 5.18
• TPSA: 167.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.88
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
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,14S,18S,22R)-20-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,14S,18S,22R)-20-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid (CID 44631935) is (1S,4R,6S,7Z,14S,18S,22R)-20-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18S,22R)-20-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,14S,18S,22R)-20-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid is COc1ccc(-c2cc(C(=O)N3C[C@H]4CN5C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]6C[C@@]6(C(=O)O)NC(=O)[C@@H]5[C@H]4C3)c3ccccc3n2)cc1.

What is the InChIKey of (1S,4R,6S,7Z,14S,18S,22R)-20-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?

The InChIKey is FHIFYAFPORYWDY-BCWSGNBYSA-N. The full InChI is InChI=1S/C42H49N5O8/c1-41(2,3)55-40(53)44-33-15-9-7-5-6-8-12-27-21-42(27,39(51)52)45-36(48)35-31-24-46(22-26(31)23-47(35)38(33)50)37(49)30-20-34(25-16-18-28(54-4)19-17-25)43-32-14-11-10-13-29(30)32/h8,10-14,16-20,26-27,31,33,35H,5-7,9,15,21-24H2,1-4H3,(H,44,53)(H,45,48)(H,51,52)/b12-8-/t26-,27+,31-,33-,35-,42+/m0/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18S,22R)-20-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,14S,18S,22R)-20-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid has a molecular weight of 751.88 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18S,22R)-20-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid is sourced from PubChem (CID 44631935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).