cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C43H47ClN6O9S — CID 90966907

About cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 90966907) has the molecular formula C43H47ClN6O9S and a molecular weight of 859.40 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-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)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 90966907
• Molecular Formula: C43H47ClN6O9S
• Molecular Weight: 859.40 g/mol
• Exact Mass: 858.28
• IUPAC Name: cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: O=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccc4)nc4c3oc3ccc(Cl)cc34)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C43H47ClN6O9S/c44-27-17-20-34-31(21-27)35-36(59-34)39(47-37(46-35)25-11-5-4-6-12-25)57-29-22-33-38(51)48-43(41(53)49-60(55,56)30-18-19-30)23-26(43)13-7-2-1-3-8-16-32(40(52)50(33)24-29)45-42(54)58-28-14-9-10-15-28/h4-7,11-13,17,20-21,26,28-30,32-33H,1-3,8-10,14-16,18-19,22-24H2,(H,45,54)(H,48,51)(H,49,53)/t26-,29-,32+,33+,43-/m1/s1
• InChIKey: BTQDGNAUZDQHQM-PVYZAONTSA-N
• XLogP: 6.09
• TPSA: 199.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.40
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-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)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 90966907) is cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-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)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-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)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is O=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccc4)nc4c3oc3ccc(Cl)cc34)CN2C1=O)OC1CCCC1.

What is the InChIKey of cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is BTQDGNAUZDQHQM-PVYZAONTSA-N. The full InChI is InChI=1S/C43H47ClN6O9S/c44-27-17-20-34-31(21-27)35-36(59-34)39(47-37(46-35)25-11-5-4-6-12-25)57-29-22-33-38(51)48-43(41(53)49-60(55,56)30-18-19-30)23-26(43)13-7-2-1-3-8-16-32(40(52)50(33)24-29)45-42(54)58-28-14-9-10-15-28/h4-7,11-13,17,20-21,26,28-30,32-33H,1-3,8-10,14-16,18-19,22-24H2,(H,45,54)(H,48,51)(H,49,53)/t26-,29-,32+,33+,43-/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 859.40 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 90966907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).