cyclopentyl N-[(2S)-1-[(2S,4R)-4-(benzhydrylideneamino)oxy-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C40H51N5O8S — CID 24800967

About cyclopentyl N-[(2S)-1-[(2S,4R)-4-(benzhydrylideneamino)oxy-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2S,4R)-4-(benzhydrylideneamino)oxy-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 24800967) has the molecular formula C40H51N5O8S and a molecular weight of 761.94 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-4-(benzhydrylideneamino)oxy-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(2S,4R)-4-(benzhydrylideneamino)oxy-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 24800967
• Molecular Formula: C40H51N5O8S
• Molecular Weight: 761.94 g/mol
• Exact Mass: 761.35
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2S,4R)-4-(benzhydrylideneamino)oxy-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-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](ON=C(c2ccccc2)c2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H51N5O8S/c1-5-14-28-24-40(28,37(48)44-54(50,51)31-21-22-31)42-35(46)32-23-30(53-43-33(26-15-8-6-9-16-26)27-17-10-7-11-18-27)25-45(32)36(47)34(39(2,3)4)41-38(49)52-29-19-12-13-20-29/h5-11,15-18,28-32,34H,1,12-14,19-25H2,2-4H3,(H,41,49)(H,42,46)(H,44,48)/t28-,30-,32+,34-,40-/m1/s1
• InChIKey: UMOHLJCBDANHIP-ONYZKAHFSA-N
• XLogP: 4.57
• TPSA: 172.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.94
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-4-(benzhydrylideneamino)oxy-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-4-(benzhydrylideneamino)oxy-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 24800967) is cyclopentyl N-[(2S)-1-[(2S,4R)-4-(benzhydrylideneamino)oxy-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S,4R)-4-(benzhydrylideneamino)oxy-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S,4R)-4-(benzhydrylideneamino)oxy-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-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](ON=C(c2ccccc2)c2ccccc2)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)-4-(benzhydrylideneamino)oxy-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UMOHLJCBDANHIP-ONYZKAHFSA-N. The full InChI is InChI=1S/C40H51N5O8S/c1-5-14-28-24-40(28,37(48)44-54(50,51)31-21-22-31)42-35(46)32-23-30(53-43-33(26-15-8-6-9-16-26)27-17-10-7-11-18-27)25-45(32)36(47)34(39(2,3)4)41-38(49)52-29-19-12-13-20-29/h5-11,15-18,28-32,34H,1,12-14,19-25H2,2-4H3,(H,41,49)(H,42,46)(H,44,48)/t28-,30-,32+,34-,40-/m1/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-4-(benzhydrylideneamino)oxy-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[(2S)-1-[(2S,4R)-4-(benzhydrylideneamino)oxy-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 761.94 g/mol, XLogP of 4.57, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(2S,4R)-4-(benzhydrylideneamino)oxy-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 24800967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).