tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-thiophen-2-ylquinolin-3-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate

C38H44N6O9S2 — CID 59238142

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-thiophen-2-ylquinolin-3-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-thiophen-2-ylquinolin-3-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate (PubChem CID 59238142) has the molecular formula C38H44N6O9S2 and a molecular weight of 792.94 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-thiophen-2-ylquinolin-3-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-thiophen-2-ylquinolin-3-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
• PubChem CID: 59238142
• Molecular Formula: C38H44N6O9S2
• Molecular Weight: 792.94 g/mol
• Exact Mass: 792.26
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-thiophen-2-ylquinolin-3-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
• SMILES: C=CC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2cc3ccccc3nc2-c2cccs2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)CC1C=C
• InChI: InChI=1S/C38H44N6O9S2/c1-6-23-19-38(23,35(48)43-55(50,51)25-14-15-25)42-33(46)28-18-24(52-29-17-22-11-8-9-12-26(22)40-32(29)30-13-10-16-54-30)21-44(28)34(47)27(20-39-31(45)7-2)41-36(49)53-37(3,4)5/h6-13,16-17,23-25,27-28H,1-2,14-15,18-21H2,3-5H3,(H,39,45)(H,41,49)(H,42,46)(H,43,48)/t23?,24-,27+,28+,38-/m1/s1
• InChIKey: OTONANYJQOCIBI-VVGONGBZSA-N
• XLogP: 3.18
• TPSA: 202.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.94
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-thiophen-2-ylquinolin-3-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-thiophen-2-ylquinolin-3-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate (CID 59238142) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-thiophen-2-ylquinolin-3-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-thiophen-2-ylquinolin-3-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-thiophen-2-ylquinolin-3-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate is C=CC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2cc3ccccc3nc2-c2cccs2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)CC1C=C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-thiophen-2-ylquinolin-3-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The InChIKey is OTONANYJQOCIBI-VVGONGBZSA-N. The full InChI is InChI=1S/C38H44N6O9S2/c1-6-23-19-38(23,35(48)43-55(50,51)25-14-15-25)42-33(46)28-18-24(52-29-17-22-11-8-9-12-26(22)40-32(29)30-13-10-16-54-30)21-44(28)34(47)27(20-39-31(45)7-2)41-36(49)53-37(3,4)5/h6-13,16-17,23-25,27-28H,1-2,14-15,18-21H2,3-5H3,(H,39,45)(H,41,49)(H,42,46)(H,43,48)/t23?,24-,27+,28+,38-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-thiophen-2-ylquinolin-3-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-thiophen-2-ylquinolin-3-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate has a molecular weight of 792.94 g/mol, XLogP of 3.18, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-thiophen-2-ylquinolin-3-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate is sourced from PubChem (CID 59238142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).