methyl N-[(2S)-1-[(2S)-2-[6-[5-(2-anilinophenyl)naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H39N5O3 — CID 58565983

About methyl N-[(2S)-1-[(2S)-2-[6-[5-(2-anilinophenyl)naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[5-(2-anilinophenyl)naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58565983) has the molecular formula C40H39N5O3 and a molecular weight of 637.78 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[5-(2-anilinophenyl)naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[5-(2-anilinophenyl)naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58565983
• Molecular Formula: C40H39N5O3
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.31
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[5-(2-anilinophenyl)naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cccc4c(-c5ccccc5Nc5ccccc5)cccc34)cc2[nH]1)C(C)C
• InChI: InChI=1S/C40H39N5O3/c1-25(2)37(44-40(47)48-3)39(46)45-23-11-20-36(45)38-42-34-22-21-26(24-35(34)43-38)28-15-9-17-30-29(28)16-10-18-31(30)32-14-7-8-19-33(32)41-27-12-5-4-6-13-27/h4-10,12-19,21-22,24-25,36-37,41H,11,20,23H2,1-3H3,(H,42,43)(H,44,47)/t36-,37-/m0/s1
• InChIKey: LKWKAAUPHTYWJP-BCRBLDSWSA-N
• XLogP: 8.84
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[5-(2-anilinophenyl)naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[5-(2-anilinophenyl)naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58565983) is methyl N-[(2S)-1-[(2S)-2-[6-[5-(2-anilinophenyl)naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[5-(2-anilinophenyl)naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[5-(2-anilinophenyl)naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cccc4c(-c5ccccc5Nc5ccccc5)cccc34)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[5-(2-anilinophenyl)naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LKWKAAUPHTYWJP-BCRBLDSWSA-N. The full InChI is InChI=1S/C40H39N5O3/c1-25(2)37(44-40(47)48-3)39(46)45-23-11-20-36(45)38-42-34-22-21-26(24-35(34)43-38)28-15-9-17-30-29(28)16-10-18-31(30)32-14-7-8-19-33(32)41-27-12-5-4-6-13-27/h4-10,12-19,21-22,24-25,36-37,41H,11,20,23H2,1-3H3,(H,42,43)(H,44,47)/t36-,37-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[5-(2-anilinophenyl)naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[5-(2-anilinophenyl)naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 637.78 g/mol, XLogP of 8.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[5-(2-anilinophenyl)naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58565983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).