methyl N-[(2S)-1-[2-[2-[4-[2-(4-cyclopropylphenyl)-3-[4-[2-[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]cyclopentyl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H65N3O6 — CID 160604186

About methyl N-[(2S)-1-[2-[2-[4-[2-(4-cyclopropylphenyl)-3-[4-[2-[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]cyclopentyl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[2-[4-[2-(4-cyclopropylphenyl)-3-[4-[2-[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]cyclopentyl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 160604186) has the molecular formula C51H65N3O6 and a molecular weight of 816.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[4-[2-(4-cyclopropylphenyl)-3-[4-[2-[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]cyclopentyl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[2-[4-[2-(4-cyclopropylphenyl)-3-[4-[2-[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]cyclopentyl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 160604186
• Molecular Formula: C51H65N3O6
• Molecular Weight: 816.10 g/mol
• Exact Mass: 815.49
• IUPAC Name: methyl N-[(2S)-1-[2-[2-[4-[2-(4-cyclopropylphenyl)-3-[4-[2-[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]cyclopentyl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1C(=O)Cc1ccc(C2CCC(c3ccc(CC(=O)C4CCCN4C(=O)[C@@H](C)C(C)C)cc3)C2c2ccc(C3CC3)cc2)cc1)C(C)C
• InChI: InChI=1S/C51H65N3O6/c1-31(2)33(5)49(57)53-27-7-9-43(53)45(55)29-34-11-15-38(16-12-34)41-25-26-42(47(41)40-23-21-37(22-24-40)36-19-20-36)39-17-13-35(14-18-39)30-46(56)44-10-8-28-54(44)50(58)48(32(3)4)52-51(59)60-6/h11-18,21-24,31-33,36,41-44,47-48H,7-10,19-20,25-30H2,1-6H3,(H,52,59)/t33-,41?,42?,43?,44?,47?,48-/m0/s1
• InChIKey: REQUYJFOZVQWNN-JYOJHKGKSA-N
• XLogP: 8.89
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.10
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[2-[4-[2-(4-cyclopropylphenyl)-3-[4-[2-[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]cyclopentyl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[2-[4-[2-(4-cyclopropylphenyl)-3-[4-[2-[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]cyclopentyl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 160604186) is methyl N-[(2S)-1-[2-[2-[4-[2-(4-cyclopropylphenyl)-3-[4-[2-[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]cyclopentyl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[2-[4-[2-(4-cyclopropylphenyl)-3-[4-[2-[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]cyclopentyl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[2-[4-[2-(4-cyclopropylphenyl)-3-[4-[2-[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]cyclopentyl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1C(=O)Cc1ccc(C2CCC(c3ccc(CC(=O)C4CCCN4C(=O)[C@@H](C)C(C)C)cc3)C2c2ccc(C3CC3)cc2)cc1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[2-[4-[2-(4-cyclopropylphenyl)-3-[4-[2-[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]cyclopentyl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is REQUYJFOZVQWNN-JYOJHKGKSA-N. The full InChI is InChI=1S/C51H65N3O6/c1-31(2)33(5)49(57)53-27-7-9-43(53)45(55)29-34-11-15-38(16-12-34)41-25-26-42(47(41)40-23-21-37(22-24-40)36-19-20-36)39-17-13-35(14-18-39)30-46(56)44-10-8-28-54(44)50(58)48(32(3)4)52-51(59)60-6/h11-18,21-24,31-33,36,41-44,47-48H,7-10,19-20,25-30H2,1-6H3,(H,52,59)/t33-,41?,42?,43?,44?,47?,48-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[2-[4-[2-(4-cyclopropylphenyl)-3-[4-[2-[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]cyclopentyl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[2-[4-[2-(4-cyclopropylphenyl)-3-[4-[2-[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]cyclopentyl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 816.10 g/mol, XLogP of 8.89, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[2-[4-[2-(4-cyclopropylphenyl)-3-[4-[2-[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]cyclopentyl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 160604186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).