cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-[(E)-(5-methylbenzo[b][1,5]naphthyridin-10-ylidene)amino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C40H51N7O8S — CID 24801657

About cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-[(E)-(5-methylbenzo[b][1,5]naphthyridin-10-ylidene)amino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-[(E)-(5-methylbenzo[b][1,5]naphthyridin-10-ylidene)amino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 24801657) has the molecular formula C40H51N7O8S and a molecular weight of 789.96 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-[(E)-(5-methylbenzo[b][1,5]naphthyridin-10-ylidene)amino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-[(E)-(5-methylbenzo[b][1,5]naphthyridin-10-ylidene)amino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 24801657
• Molecular Formula: C40H51N7O8S
• Molecular Weight: 789.96 g/mol
• Exact Mass: 789.35
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-[(E)-(5-methylbenzo[b][1,5]naphthyridin-10-ylidene)amino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O/N=c2\c3ccccc3n(C)c3cccnc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H51N7O8S/c1-6-12-24-22-40(24,37(50)45-56(52,53)27-18-19-27)43-35(48)31-21-26(23-47(31)36(49)34(39(2,3)4)42-38(51)54-25-13-7-8-14-25)55-44-32-28-15-9-10-16-29(28)46(5)30-17-11-20-41-33(30)32/h6,9-11,15-17,20,24-27,31,34H,1,7-8,12-14,18-19,21-23H2,2-5H3,(H,42,51)(H,43,48)(H,45,50)/b44-32+/t24-,26-,31+,34-,40-/m1/s1
• InChIKey: BNWGLERIMYZNOW-XQAYZCKPSA-N
• XLogP: 3.67
• TPSA: 190.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.96
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-[(E)-(5-methylbenzo[b][1,5]naphthyridin-10-ylidene)amino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-[(E)-(5-methylbenzo[b][1,5]naphthyridin-10-ylidene)amino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 24801657) is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-[(E)-(5-methylbenzo[b][1,5]naphthyridin-10-ylidene)amino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-[(E)-(5-methylbenzo[b][1,5]naphthyridin-10-ylidene)amino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-[(E)-(5-methylbenzo[b][1,5]naphthyridin-10-ylidene)amino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O/N=c2\c3ccccc3n(C)c3cccnc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-[(E)-(5-methylbenzo[b][1,5]naphthyridin-10-ylidene)amino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BNWGLERIMYZNOW-XQAYZCKPSA-N. The full InChI is InChI=1S/C40H51N7O8S/c1-6-12-24-22-40(24,37(50)45-56(52,53)27-18-19-27)43-35(48)31-21-26(23-47(31)36(49)34(39(2,3)4)42-38(51)54-25-13-7-8-14-25)55-44-32-28-15-9-10-16-29(28)46(5)30-17-11-20-41-33(30)32/h6,9-11,15-17,20,24-27,31,34H,1,7-8,12-14,18-19,21-23H2,2-5H3,(H,42,51)(H,43,48)(H,45,50)/b44-32+/t24-,26-,31+,34-,40-/m1/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-[(E)-(5-methylbenzo[b][1,5]naphthyridin-10-ylidene)amino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-[(E)-(5-methylbenzo[b][1,5]naphthyridin-10-ylidene)amino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 789.96 g/mol, XLogP of 3.67, 12 rotatable bonds, 3 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,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-[(E)-(5-methylbenzo[b][1,5]naphthyridin-10-ylidene)amino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 24801657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).