tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-ethynylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamic acid

C46H48N6O10S — CID 87515837

About tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-ethynylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamic acid

tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-ethynylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamic acid (PubChem CID 87515837) has the molecular formula C46H48N6O10S and a molecular weight of 876.99 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-ethynylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-ethynylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamic acid
• PubChem CID: 87515837
• Molecular Formula: C46H48N6O10S
• Molecular Weight: 876.99 g/mol
• Exact Mass: 876.32
• IUPAC Name: tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-ethynylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamic acid
• SMILES: C#Cc1ccc(S(=O)(=O)NC(=O)[C@@]2(NC(=O)[C@@H]3C[C@@H](Oc4cc(-c5ccccc5)nc5cc(OC)ccc45)CN3C(=O)[C@H](CNC(=O)C=C)N(C(=O)O)C(C)(C)C)C[C@H]2C=C)cc1
• InChI: InChI=1S/C46H48N6O10S/c1-8-28-16-19-33(20-17-28)63(59,60)50-43(56)46(25-30(46)9-2)49-41(54)37-23-32(27-51(37)42(55)38(26-47-40(53)10-3)52(44(57)58)45(4,5)6)62-39-24-35(29-14-12-11-13-15-29)48-36-22-31(61-7)18-21-34(36)39/h1,9-22,24,30,32,37-38H,2-3,23,25-27H2,4-7H3,(H,47,53)(H,49,54)(H,50,56)(H,57,58)/t30-,32-,37+,38+,46-/m1/s1
• InChIKey: POOXSDNSVAUBSS-JQZIURKMSA-N
• XLogP: 4.26
• TPSA: 213.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	876.99
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-ethynylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-ethynylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamic acid (CID 87515837) is tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-ethynylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-ethynylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-ethynylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamic acid is C#Cc1ccc(S(=O)(=O)NC(=O)[C@@]2(NC(=O)[C@@H]3C[C@@H](Oc4cc(-c5ccccc5)nc5cc(OC)ccc45)CN3C(=O)[C@H](CNC(=O)C=C)N(C(=O)O)C(C)(C)C)C[C@H]2C=C)cc1.

What is the InChIKey of tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-ethynylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamic acid?

The InChIKey is POOXSDNSVAUBSS-JQZIURKMSA-N. The full InChI is InChI=1S/C46H48N6O10S/c1-8-28-16-19-33(20-17-28)63(59,60)50-43(56)46(25-30(46)9-2)49-41(54)37-23-32(27-51(37)42(55)38(26-47-40(53)10-3)52(44(57)58)45(4,5)6)62-39-24-35(29-14-12-11-13-15-29)48-36-22-31(61-7)18-21-34(36)39/h1,9-22,24,30,32,37-38H,2-3,23,25-27H2,4-7H3,(H,47,53)(H,49,54)(H,50,56)(H,57,58)/t30-,32-,37+,38+,46-/m1/s1.

What are the key properties of tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-ethynylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamic acid?

tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-ethynylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamic acid has a molecular weight of 876.99 g/mol, XLogP of 4.26, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-ethynylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamic acid is sourced from PubChem (CID 87515837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).