methyl N-[(2S)-1-[(2S,5R)-2-[[4-[[N-[[4-[[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-5-prop-2-enylpyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-5-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C52H69N7O8 — CID 59540366

About methyl N-[(2S)-1-[(2S,5R)-2-[[4-[[N-[[4-[[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-5-prop-2-enylpyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-5-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,5R)-2-[[4-[[N-[[4-[[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-5-prop-2-enylpyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-5-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59540366) has the molecular formula C52H69N7O8 and a molecular weight of 920.16 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,5R)-2-[[4-[[N-[[4-[[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-5-prop-2-enylpyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-5-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,5R)-2-[[4-[[N-[[4-[[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-5-prop-2-enylpyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-5-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59540366
• Molecular Formula: C52H69N7O8
• Molecular Weight: 920.16 g/mol
• Exact Mass: 919.52
• IUPAC Name: methyl N-[(2S)-1-[(2S,5R)-2-[[4-[[N-[[4-[[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-5-prop-2-enylpyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-5-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC[C@H]1CC[C@@H](C(=O)Nc2ccc(CN(Cc3ccc(NC(=O)[C@@H]4CC[C@H](CC=C)N4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc3)c3ccccc3)cc2)N1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
• InChI: InChI=1S/C52H69N7O8/c1-11-16-39-28-30-41(58(39)47(62)43(51(3,4)5)55-49(64)66-9)45(60)53-36-24-20-34(21-25-36)32-57(38-18-14-13-15-19-38)33-35-22-26-37(27-23-35)54-46(61)42-31-29-40(17-12-2)59(42)48(63)44(52(6,7)8)56-50(65)67-10/h11-15,18-27,39-44H,1-2,16-17,28-33H2,3-10H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65)/t39-,40-,41-,42-,43+,44+/m0/s1
• InChIKey: QVCPZSATZPNAOD-FEHIJEOVSA-N
• XLogP: 8.18
• TPSA: 178.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.16
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,5R)-2-[[4-[[N-[[4-[[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-5-prop-2-enylpyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-5-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,5R)-2-[[4-[[N-[[4-[[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-5-prop-2-enylpyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-5-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59540366) is methyl N-[(2S)-1-[(2S,5R)-2-[[4-[[N-[[4-[[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-5-prop-2-enylpyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-5-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,5R)-2-[[4-[[N-[[4-[[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-5-prop-2-enylpyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-5-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,5R)-2-[[4-[[N-[[4-[[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-5-prop-2-enylpyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-5-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC[C@H]1CC[C@@H](C(=O)Nc2ccc(CN(Cc3ccc(NC(=O)[C@@H]4CC[C@H](CC=C)N4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc3)c3ccccc3)cc2)N1C(=O)[C@@H](NC(=O)OC)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,5R)-2-[[4-[[N-[[4-[[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-5-prop-2-enylpyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-5-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QVCPZSATZPNAOD-FEHIJEOVSA-N. The full InChI is InChI=1S/C52H69N7O8/c1-11-16-39-28-30-41(58(39)47(62)43(51(3,4)5)55-49(64)66-9)45(60)53-36-24-20-34(21-25-36)32-57(38-18-14-13-15-19-38)33-35-22-26-37(27-23-35)54-46(61)42-31-29-40(17-12-2)59(42)48(63)44(52(6,7)8)56-50(65)67-10/h11-15,18-27,39-44H,1-2,16-17,28-33H2,3-10H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65)/t39-,40-,41-,42-,43+,44+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,5R)-2-[[4-[[N-[[4-[[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-5-prop-2-enylpyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-5-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,5R)-2-[[4-[[N-[[4-[[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-5-prop-2-enylpyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-5-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 920.16 g/mol, XLogP of 8.18, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,5R)-2-[[4-[[N-[[4-[[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-5-prop-2-enylpyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-5-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59540366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).