tert-butyl N-[(2S)-3-[buta-1,3-dien-2-yl(prop-2-enyl)amino]-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C45H54N6O9S — CID 122489019

About tert-butyl N-[(2S)-3-[buta-1,3-dien-2-yl(prop-2-enyl)amino]-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-[buta-1,3-dien-2-yl(prop-2-enyl)amino]-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 122489019) has the molecular formula C45H54N6O9S and a molecular weight of 855.03 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[buta-1,3-dien-2-yl(prop-2-enyl)amino]-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[buta-1,3-dien-2-yl(prop-2-enyl)amino]-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 122489019
• Molecular Formula: C45H54N6O9S
• Molecular Weight: 855.03 g/mol
• Exact Mass: 854.37
• IUPAC Name: tert-butyl N-[(2S)-3-[buta-1,3-dien-2-yl(prop-2-enyl)amino]-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: C=CCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C)C(=C)C=C
• InChI: InChI=1S/C45H54N6O9S/c1-9-21-50(28(4)10-2)27-37(47-43(55)60-44(5,6)7)41(53)51-26-32(23-38(51)40(52)48-45(25-30(45)11-3)42(54)49-61(56,57)33-18-19-33)59-39-24-35(29-15-13-12-14-16-29)46-36-22-31(58-8)17-20-34(36)39/h9-17,20,22,24,30,32-33,37-38H,1-4,18-19,21,23,25-27H2,5-8H3,(H,47,55)(H,48,52)(H,49,54)/t30-,32-,37+,38+,45-/m1/s1
• InChIKey: DPLBMCMMXOHYBZ-YGSXLCCPSA-N
• XLogP: 5.01
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.03
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-3-[buta-1,3-dien-2-yl(prop-2-enyl)amino]-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 122489019) is tert-butyl N-[(2S)-3-[buta-1,3-dien-2-yl(prop-2-enyl)amino]-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-3-[buta-1,3-dien-2-yl(prop-2-enyl)amino]-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C=CCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C)C(=C)C=C.

What is the InChIKey of tert-butyl N-[(2S)-3-[buta-1,3-dien-2-yl(prop-2-enyl)amino]-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is DPLBMCMMXOHYBZ-YGSXLCCPSA-N. The full InChI is InChI=1S/C45H54N6O9S/c1-9-21-50(28(4)10-2)27-37(47-43(55)60-44(5,6)7)41(53)51-26-32(23-38(51)40(52)48-45(25-30(45)11-3)42(54)49-61(56,57)33-18-19-33)59-39-24-35(29-15-13-12-14-16-29)46-36-22-31(58-8)17-20-34(36)39/h9-17,20,22,24,30,32-33,37-38H,1-4,18-19,21,23,25-27H2,5-8H3,(H,47,55)(H,48,52)(H,49,54)/t30-,32-,37+,38+,45-/m1/s1.

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

tert-butyl N-[(2S)-3-[buta-1,3-dien-2-yl(prop-2-enyl)amino]-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 855.03 g/mol, XLogP of 5.01, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[buta-1,3-dien-2-yl(prop-2-enyl)amino]-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 122489019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).