cyclopentyl N-[(2S)-1-[(5S)-3-(2-chloro-6-methoxypyrimidin-4-yl)-5-[[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C30H42ClN7O6S — CID 163529110

About cyclopentyl N-[(2S)-1-[(5S)-3-(2-chloro-6-methoxypyrimidin-4-yl)-5-[[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(5S)-3-(2-chloro-6-methoxypyrimidin-4-yl)-5-[[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 163529110) has the molecular formula C30H42ClN7O6S and a molecular weight of 664.23 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(5S)-3-(2-chloro-6-methoxypyrimidin-4-yl)-5-[[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(5S)-3-(2-chloro-6-methoxypyrimidin-4-yl)-5-[[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163529110
• Molecular Formula: C30H42ClN7O6S
• Molecular Weight: 664.23 g/mol
• Exact Mass: 663.26
• IUPAC Name: cyclopentyl N-[(2S)-1-[(5S)-3-(2-chloro-6-methoxypyrimidin-4-yl)-5-[[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(OC)nc(Cl)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NSC1CC1
• InChI: InChI=1S/C30H42ClN7O6S/c1-6-17-14-30(17,26(41)36-45-19-11-12-19)35-24(39)20-15-37(21-13-22(43-5)33-27(31)32-21)16-38(20)25(40)23(29(2,3)4)34-28(42)44-18-9-7-8-10-18/h6,13,17-20,23H,1,7-12,14-16H2,2-5H3,(H,34,42)(H,35,39)(H,36,41)/t17-,20+,23-,30-/m1/s1
• InChIKey: DRJOYOWDLJGEDR-ASHPUXMYSA-N
• XLogP: 3.18
• TPSA: 155.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.23
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(5S)-3-(2-chloro-6-methoxypyrimidin-4-yl)-5-[[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(5S)-3-(2-chloro-6-methoxypyrimidin-4-yl)-5-[[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 163529110) is cyclopentyl N-[(2S)-1-[(5S)-3-(2-chloro-6-methoxypyrimidin-4-yl)-5-[[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(5S)-3-(2-chloro-6-methoxypyrimidin-4-yl)-5-[[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(5S)-3-(2-chloro-6-methoxypyrimidin-4-yl)-5-[[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(OC)nc(Cl)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NSC1CC1.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(5S)-3-(2-chloro-6-methoxypyrimidin-4-yl)-5-[[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DRJOYOWDLJGEDR-ASHPUXMYSA-N. The full InChI is InChI=1S/C30H42ClN7O6S/c1-6-17-14-30(17,26(41)36-45-19-11-12-19)35-24(39)20-15-37(21-13-22(43-5)33-27(31)32-21)16-38(20)25(40)23(29(2,3)4)34-28(42)44-18-9-7-8-10-18/h6,13,17-20,23H,1,7-12,14-16H2,2-5H3,(H,34,42)(H,35,39)(H,36,41)/t17-,20+,23-,30-/m1/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(5S)-3-(2-chloro-6-methoxypyrimidin-4-yl)-5-[[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[(2S)-1-[(5S)-3-(2-chloro-6-methoxypyrimidin-4-yl)-5-[[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 664.23 g/mol, XLogP of 3.18, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(5S)-3-(2-chloro-6-methoxypyrimidin-4-yl)-5-[[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163529110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).