methyl N-[(2S)-1-[3-[[4-[4-[[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C35H47N5O6 — CID 58185415

About methyl N-[(2S)-1-[3-[[4-[4-[[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[3-[[4-[4-[[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58185415) has the molecular formula C35H47N5O6 and a molecular weight of 633.79 g/mol. Its IUPAC name is methyl N-[(2S)-1-[3-[[4-[4-[[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[3-[[4-[4-[[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58185415
• Molecular Formula: C35H47N5O6
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.35
• IUPAC Name: methyl N-[(2S)-1-[3-[[4-[4-[[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC(C(=O)Nc2ccc(-c3ccc(NC(=O)C4CCN(C(=O)[C@@H](C)C(C)C)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C35H47N5O6/c1-21(2)23(5)33(43)39-17-15-26(19-39)31(41)36-28-11-7-24(8-12-28)25-9-13-29(14-10-25)37-32(42)27-16-18-40(20-27)34(44)30(22(3)4)38-35(45)46-6/h7-14,21-23,26-27,30H,15-20H2,1-6H3,(H,36,41)(H,37,42)(H,38,45)/t23-,26?,27?,30-/m0/s1
• InChIKey: FUOJDJOZQKEWGE-FOXLOSDVSA-N
• XLogP: 4.60
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[3-[[4-[4-[[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[3-[[4-[4-[[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58185415) is methyl N-[(2S)-1-[3-[[4-[4-[[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[3-[[4-[4-[[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[3-[[4-[4-[[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC(C(=O)Nc2ccc(-c3ccc(NC(=O)C4CCN(C(=O)[C@@H](C)C(C)C)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[3-[[4-[4-[[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FUOJDJOZQKEWGE-FOXLOSDVSA-N. The full InChI is InChI=1S/C35H47N5O6/c1-21(2)23(5)33(43)39-17-15-26(19-39)31(41)36-28-11-7-24(8-12-28)25-9-13-29(14-10-25)37-32(42)27-16-18-40(20-27)34(44)30(22(3)4)38-35(45)46-6/h7-14,21-23,26-27,30H,15-20H2,1-6H3,(H,36,41)(H,37,42)(H,38,45)/t23-,26?,27?,30-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[3-[[4-[4-[[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[3-[[4-[4-[[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 633.79 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[3-[[4-[4-[[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58185415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).