tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[[(2R)-2-chloro-2-phenylacetyl]amino]-1-oxopropan-2-yl]carbamate

C49H51ClN6O10S — CID 58001543

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[[(2R)-2-chloro-2-phenylacetyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[[(2R)-2-chloro-2-phenylacetyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 58001543) has the molecular formula C49H51ClN6O10S and a molecular weight of 951.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[[(2R)-2-chloro-2-phenylacetyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[[(2R)-2-chloro-2-phenylacetyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 58001543
• Molecular Formula: C49H51ClN6O10S
• Molecular Weight: 951.50 g/mol
• Exact Mass: 950.31
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[[(2R)-2-chloro-2-phenylacetyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@H](CNC(=O)[C@H](Cl)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C49H51ClN6O10S/c1-6-32-27-49(32,46(60)55-67(62,63)35-20-14-9-15-21-35)54-43(57)40-25-34(65-41-26-37(30-16-10-7-11-17-30)52-38-24-33(64-5)22-23-36(38)41)29-56(40)45(59)39(53-47(61)66-48(2,3)4)28-51-44(58)42(50)31-18-12-8-13-19-31/h6-24,26,32,34,39-40,42H,1,25,27-29H2,2-5H3,(H,51,58)(H,53,61)(H,54,57)(H,55,60)/t32-,34-,39+,40+,42-,49-/m1/s1
• InChIKey: ZVWWAVMNLGIRJU-LTJWXSEXSA-N
• XLogP: 5.81
• TPSA: 211.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.50
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[[(2R)-2-chloro-2-phenylacetyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[[(2R)-2-chloro-2-phenylacetyl]amino]-1-oxopropan-2-yl]carbamate (CID 58001543) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[[(2R)-2-chloro-2-phenylacetyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[[(2R)-2-chloro-2-phenylacetyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[[(2R)-2-chloro-2-phenylacetyl]amino]-1-oxopropan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@H](CNC(=O)[C@H](Cl)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[[(2R)-2-chloro-2-phenylacetyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is ZVWWAVMNLGIRJU-LTJWXSEXSA-N. The full InChI is InChI=1S/C49H51ClN6O10S/c1-6-32-27-49(32,46(60)55-67(62,63)35-20-14-9-15-21-35)54-43(57)40-25-34(65-41-26-37(30-16-10-7-11-17-30)52-38-24-33(64-5)22-23-36(38)41)29-56(40)45(59)39(53-47(61)66-48(2,3)4)28-51-44(58)42(50)31-18-12-8-13-19-31/h6-24,26,32,34,39-40,42H,1,25,27-29H2,2-5H3,(H,51,58)(H,53,61)(H,54,57)(H,55,60)/t32-,34-,39+,40+,42-,49-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[[(2R)-2-chloro-2-phenylacetyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[[(2R)-2-chloro-2-phenylacetyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 951.50 g/mol, XLogP of 5.81, 16 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,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[[(2R)-2-chloro-2-phenylacetyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58001543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).