tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(1-oxo-1λ5-phospholan-1-yl)carbamoyl]cyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C38H49N6O7PS — CID 25017494

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(1-oxo-1λ5-phospholan-1-yl)carbamoyl]cyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(1-oxo-1λ5-phospholan-1-yl)carbamoyl]cyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 25017494) has the molecular formula C38H49N6O7PS and a molecular weight of 764.89 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(1-oxo-1λ5-phospholan-1-yl)carbamoyl]cyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(1-oxo-1λ5-phospholan-1-yl)carbamoyl]cyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 25017494
• Molecular Formula: C38H49N6O7PS
• Molecular Weight: 764.89 g/mol
• Exact Mass: 764.31
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(1-oxo-1λ5-phospholan-1-yl)carbamoyl]cyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NP1(=O)CCCC1
• InChI: InChI=1S/C38H49N6O7PS/c1-8-23-21-38(23,34(47)43-52(49)17-11-12-18-52)42-31(45)27-20-24(22-44(27)33(46)30(36(2,3)4)41-35(48)51-37(5,6)7)50-32-29(28-16-13-19-53-28)39-25-14-9-10-15-26(25)40-32/h8-10,13-16,19,23-24,27,30H,1,11-12,17-18,20-22H2,2-7H3,(H,41,48)(H,42,45)(H,43,47,49)/t23?,24-,27+,30-,38-/m1/s1
• InChIKey: BHAVITPZFCEFTL-NGOXPKQSSA-N
• XLogP: 5.89
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.89
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(1-oxo-1λ5-phospholan-1-yl)carbamoyl]cyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(1-oxo-1λ5-phospholan-1-yl)carbamoyl]cyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 25017494) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(1-oxo-1λ5-phospholan-1-yl)carbamoyl]cyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(1-oxo-1λ5-phospholan-1-yl)carbamoyl]cyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(1-oxo-1λ5-phospholan-1-yl)carbamoyl]cyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NP1(=O)CCCC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(1-oxo-1λ5-phospholan-1-yl)carbamoyl]cyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BHAVITPZFCEFTL-NGOXPKQSSA-N. The full InChI is InChI=1S/C38H49N6O7PS/c1-8-23-21-38(23,34(47)43-52(49)17-11-12-18-52)42-31(45)27-20-24(22-44(27)33(46)30(36(2,3)4)41-35(48)51-37(5,6)7)50-32-29(28-16-13-19-53-28)39-25-14-9-10-15-26(25)40-32/h8-10,13-16,19,23-24,27,30H,1,11-12,17-18,20-22H2,2-7H3,(H,41,48)(H,42,45)(H,43,47,49)/t23?,24-,27+,30-,38-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(1-oxo-1λ5-phospholan-1-yl)carbamoyl]cyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(1-oxo-1λ5-phospholan-1-yl)carbamoyl]cyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 764.89 g/mol, XLogP of 5.89, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(1-oxo-1λ5-phospholan-1-yl)carbamoyl]cyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25017494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).