cyclopentyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate

C26H37N5O8S — CID 91604607

About cyclopentyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate (PubChem CID 91604607) has the molecular formula C26H37N5O8S and a molecular weight of 579.68 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
• PubChem CID: 91604607
• Molecular Formula: C26H37N5O8S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.24
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
• SMILES: C=CC(=O)NC[C@H](NC(=O)OC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
• InChI: InChI=1S/C26H37N5O8S/c1-3-16-14-26(16,24(35)30-40(37,38)18-11-12-18)29-22(33)20-10-7-13-31(20)23(34)19(15-27-21(32)4-2)28-25(36)39-17-8-5-6-9-17/h3-4,16-20H,1-2,5-15H2,(H,27,32)(H,28,36)(H,29,33)(H,30,35)/t16-,19+,20+,26-/m1/s1
• InChIKey: XERSWVHEXOUTCV-QKUNVEBDSA-N
• XLogP: -0.01
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate (CID 91604607) is cyclopentyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate.

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

The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate is C=CC(=O)NC[C@H](NC(=O)OC1CCCC1)C(=O)N1CCC[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)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The InChIKey is XERSWVHEXOUTCV-QKUNVEBDSA-N. The full InChI is InChI=1S/C26H37N5O8S/c1-3-16-14-26(16,24(35)30-40(37,38)18-11-12-18)29-22(33)20-10-7-13-31(20)23(34)19(15-27-21(32)4-2)28-25(36)39-17-8-5-6-9-17/h3-4,16-20H,1-2,5-15H2,(H,27,32)(H,28,36)(H,29,33)(H,30,35)/t16-,19+,20+,26-/m1/s1.

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

cyclopentyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate has a molecular weight of 579.68 g/mol, XLogP of -0.01, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate is sourced from PubChem (CID 91604607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).