cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-thiophen-2-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate

C39H44N6O9S2 — CID 58001667

About cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-thiophen-2-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-thiophen-2-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate (PubChem CID 58001667) has the molecular formula C39H44N6O9S2 and a molecular weight of 804.95 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-thiophen-2-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-thiophen-2-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
• PubChem CID: 58001667
• Molecular Formula: C39H44N6O9S2
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.26
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-thiophen-2-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
• SMILES: C=CC(=O)NC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc2nccc3ccc(-c4cccs4)cc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
• InChI: InChI=1S/C39H44N6O9S2/c1-3-25-20-39(25,37(49)44-56(51,52)28-13-14-28)43-34(47)31-19-27(53-35-29-18-24(32-10-7-17-55-32)12-11-23(29)15-16-40-35)22-45(31)36(48)30(21-41-33(46)4-2)42-38(50)54-26-8-5-6-9-26/h3-4,7,10-12,15-18,25-28,30-31H,1-2,5-6,8-9,13-14,19-22H2,(H,41,46)(H,42,50)(H,43,47)(H,44,49)/t25-,27-,30+,31+,39-/m1/s1
• InChIKey: NRDRZNZEXHQYAS-HNKLHFJBSA-N
• XLogP: 3.32
• TPSA: 202.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.95
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-thiophen-2-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-thiophen-2-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate (CID 58001667) is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-thiophen-2-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-thiophen-2-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-thiophen-2-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate is C=CC(=O)NC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc2nccc3ccc(-c4cccs4)cc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-thiophen-2-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The InChIKey is NRDRZNZEXHQYAS-HNKLHFJBSA-N. The full InChI is InChI=1S/C39H44N6O9S2/c1-3-25-20-39(25,37(49)44-56(51,52)28-13-14-28)43-34(47)31-19-27(53-35-29-18-24(32-10-7-17-55-32)12-11-23(29)15-16-40-35)22-45(31)36(48)30(21-41-33(46)4-2)42-38(50)54-26-8-5-6-9-26/h3-4,7,10-12,15-18,25-28,30-31H,1-2,5-6,8-9,13-14,19-22H2,(H,41,46)(H,42,50)(H,43,47)(H,44,49)/t25-,27-,30+,31+,39-/m1/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-thiophen-2-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-thiophen-2-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate has a molecular weight of 804.95 g/mol, XLogP of 3.32, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-thiophen-2-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate is sourced from PubChem (CID 58001667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).