methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C40H46N6O5 — CID 58185262

About methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 58185262) has the molecular formula C40H46N6O5 and a molecular weight of 690.85 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 58185262
• Molecular Formula: C40H46N6O5
• Molecular Weight: 690.85 g/mol
• Exact Mass: 690.35
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)Nc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C40H46N6O5/c1-25(2)35(44-40(50)51-4)39(49)45-22-20-31(24-45)37(47)42-32-18-16-29(17-19-32)28-12-14-30(15-13-28)33-23-41-36(43-33)34-11-8-21-46(34)38(48)26(3)27-9-6-5-7-10-27/h5-7,9-10,12-19,23,25-26,31,34-35H,8,11,20-22,24H2,1-4H3,(H,41,43)(H,42,47)(H,44,50)/t26-,31+,34+,35+/m1/s1
• InChIKey: SYAHBTZYXOWJIF-SFDJXPEFSA-N
• XLogP: 6.38
• TPSA: 136.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.85
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 58185262) is methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)Nc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is SYAHBTZYXOWJIF-SFDJXPEFSA-N. The full InChI is InChI=1S/C40H46N6O5/c1-25(2)35(44-40(50)51-4)39(49)45-22-20-31(24-45)37(47)42-32-18-16-29(17-19-32)28-12-14-30(15-13-28)33-23-41-36(43-33)34-11-8-21-46(34)38(48)26(3)27-9-6-5-7-10-27/h5-7,9-10,12-19,23,25-26,31,34-35H,8,11,20-22,24H2,1-4H3,(H,41,43)(H,42,47)(H,44,50)/t26-,31+,34+,35+/m1/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 690.85 g/mol, XLogP of 6.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58185262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).