methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H45N5O9S — CID 89139230

About methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 89139230) has the molecular formula C37H45N5O9S and a molecular weight of 735.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89139230
• Molecular Formula: C37H45N5O9S
• Molecular Weight: 735.86 g/mol
• Exact Mass: 735.29
• IUPAC Name: methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H45N5O9S/c1-6-21-18-37(21,33(45)41-52(48,49)23-15-16-23)40-31(43)29-17-22(19-42(29)32(44)30(36(2,3)4)39-34(46)50-5)38-35(47)51-20-28-26-13-9-7-11-24(26)25-12-8-10-14-27(25)28/h6-14,21-23,28-30H,1,15-20H2,2-5H3,(H,38,47)(H,39,46)(H,40,43)(H,41,45)/t21?,22-,29+,30-,37?/m1/s1
• InChIKey: IPMPHPKBRKYKBP-GGNRGXFFSA-N
• XLogP: 2.93
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.86
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 89139230) is methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IPMPHPKBRKYKBP-GGNRGXFFSA-N. The full InChI is InChI=1S/C37H45N5O9S/c1-6-21-18-37(21,33(45)41-52(48,49)23-15-16-23)40-31(43)29-17-22(19-42(29)32(44)30(36(2,3)4)39-34(46)50-5)38-35(47)51-20-28-26-13-9-7-11-24(26)25-12-8-10-14-27(25)28/h6-14,21-23,28-30H,1,15-20H2,2-5H3,(H,38,47)(H,39,46)(H,40,43)(H,41,45)/t21?,22-,29+,30-,37?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 735.86 g/mol, XLogP of 2.93, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89139230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).