cyclopentyl N-[(1S,4R,6S,14S,18R)-4-acetyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H52N6O6S — CID 90860651

About cyclopentyl N-[(1S,4R,6S,14S,18R)-4-acetyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,14S,18R)-4-acetyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 90860651) has the molecular formula C41H52N6O6S and a molecular weight of 756.97 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,14S,18R)-4-acetyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4R,6S,14S,18R)-4-acetyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 90860651
• Molecular Formula: C41H52N6O6S
• Molecular Weight: 756.97 g/mol
• Exact Mass: 756.37
• IUPAC Name: cyclopentyl N-[(1S,4R,6S,14S,18R)-4-acetyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(C)ccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C41H52N6O6S/c1-24(2)42-39-44-34(23-54-39)33-20-36(30-17-16-25(3)18-32(30)43-33)52-29-19-35-37(49)46-41(26(4)48)21-27(41)12-8-6-5-7-9-15-31(38(50)47(35)22-29)45-40(51)53-28-13-10-11-14-28/h8,12,16-18,20,23-24,27-29,31,35H,5-7,9-11,13-15,19,21-22H2,1-4H3,(H,42,44)(H,45,51)(H,46,49)/t27-,29-,31+,35+,41+/m1/s1
• InChIKey: LBCCALGPFKTRQJ-SJPIJRSPSA-N
• XLogP: 6.86
• TPSA: 151.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.97
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-acetyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-acetyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 90860651) is cyclopentyl N-[(1S,4R,6S,14S,18R)-4-acetyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(1S,4R,6S,14S,18R)-4-acetyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(1S,4R,6S,14S,18R)-4-acetyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(C)ccc34)C[C@H]1C(=O)N2.

What is the InChIKey of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-acetyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is LBCCALGPFKTRQJ-SJPIJRSPSA-N. The full InChI is InChI=1S/C41H52N6O6S/c1-24(2)42-39-44-34(23-54-39)33-20-36(30-17-16-25(3)18-32(30)43-33)52-29-19-35-37(49)46-41(26(4)48)21-27(41)12-8-6-5-7-9-15-31(38(50)47(35)22-29)45-40(51)53-28-13-10-11-14-28/h8,12,16-18,20,23-24,27-29,31,35H,5-7,9-11,13-15,19,21-22H2,1-4H3,(H,42,44)(H,45,51)(H,46,49)/t27-,29-,31+,35+,41+/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-acetyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4R,6S,14S,18R)-4-acetyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 756.97 g/mol, XLogP of 6.86, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,6S,14S,18R)-4-acetyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 90860651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).