tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H50N4O8S — CID 143680870

About tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 143680870) has the molecular formula C37H50N4O8S and a molecular weight of 710.89 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 143680870
• Molecular Formula: C37H50N4O8S
• Molecular Weight: 710.89 g/mol
• Exact Mass: 710.33
• IUPAC Name: tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CO[C@@]1(c2ccc(-c3ccccc3)cc2)C[C@@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C37H50N4O8S/c1-23-20-37(23,32(44)40-50(46,47)27-18-19-27)39-30(42)28-21-36(48-8,26-16-14-25(15-17-26)24-12-10-9-11-13-24)22-41(28)31(43)29(34(2,3)4)38-33(45)49-35(5,6)7/h9-17,23,27-29H,18-22H2,1-8H3,(H,38,45)(H,39,42)(H,40,44)/t23-,28+,29?,36+,37-/m1/s1
• InChIKey: BPGRNOOJRYNHAL-PWUWVSAZSA-N
• XLogP: 4.24
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.89
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 143680870) is tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CO[C@@]1(c2ccc(-c3ccccc3)cc2)C[C@@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BPGRNOOJRYNHAL-PWUWVSAZSA-N. The full InChI is InChI=1S/C37H50N4O8S/c1-23-20-37(23,32(44)40-50(46,47)27-18-19-27)39-30(42)28-21-36(48-8,26-16-14-25(15-17-26)24-12-10-9-11-13-24)22-41(28)31(43)29(34(2,3)4)38-33(45)49-35(5,6)7/h9-17,23,27-29H,18-22H2,1-8H3,(H,38,45)(H,39,42)(H,40,44)/t23-,28+,29?,36+,37-/m1/s1.

What are the key properties of tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 710.89 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143680870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).