1-cyanobutan-2-yl N-[(1S)-1-[3-[[6-(4-cyano-3-methoxyphenyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]carbamate

C29H28N6O3 — CID 131635656

About 1-cyanobutan-2-yl N-[(1S)-1-[3-[[6-(4-cyano-3-methoxyphenyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]carbamate

1-cyanobutan-2-yl N-[(1S)-1-[3-[[6-(4-cyano-3-methoxyphenyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]carbamate (PubChem CID 131635656) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 1-cyanobutan-2-yl N-[(1S)-1-[3-[[6-(4-cyano-3-methoxyphenyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: 1-cyanobutan-2-yl N-[(1S)-1-[3-[[6-(4-cyano-3-methoxyphenyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]carbamate
• PubChem CID: 131635656
• Molecular Formula: C29H28N6O3
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.22
• IUPAC Name: 1-cyanobutan-2-yl N-[(1S)-1-[3-[[6-(4-cyano-3-methoxyphenyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]carbamate
• SMILES: CCC(CC#N)OC(=O)N[C@@H](C)c1cccc(Nc2nc3ccc(-c4ccc(C#N)c(OC)c4)cc3[nH]2)c1
• InChI: InChI=1S/C29H28N6O3/c1-4-24(12-13-30)38-29(36)32-18(2)19-6-5-7-23(14-19)33-28-34-25-11-10-20(15-26(25)35-28)21-8-9-22(17-31)27(16-21)37-3/h5-11,14-16,18,24H,4,12H2,1-3H3,(H,32,36)(H2,33,34,35)/t18-,24?/m0/s1
• InChIKey: NVUFRYRXWHSAKY-VEXWJQHLSA-N
• XLogP: 6.33
• TPSA: 135.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyanobutan-2-yl N-[(1S)-1-[3-[[6-(4-cyano-3-methoxyphenyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]carbamate?

The IUPAC name of 1-cyanobutan-2-yl N-[(1S)-1-[3-[[6-(4-cyano-3-methoxyphenyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]carbamate (CID 131635656) is 1-cyanobutan-2-yl N-[(1S)-1-[3-[[6-(4-cyano-3-methoxyphenyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]carbamate.

What is the SMILES notation for 1-cyanobutan-2-yl N-[(1S)-1-[3-[[6-(4-cyano-3-methoxyphenyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]carbamate?

The canonical SMILES for 1-cyanobutan-2-yl N-[(1S)-1-[3-[[6-(4-cyano-3-methoxyphenyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]carbamate is CCC(CC#N)OC(=O)N[C@@H](C)c1cccc(Nc2nc3ccc(-c4ccc(C#N)c(OC)c4)cc3[nH]2)c1.

What is the InChIKey of 1-cyanobutan-2-yl N-[(1S)-1-[3-[[6-(4-cyano-3-methoxyphenyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]carbamate?

The InChIKey is NVUFRYRXWHSAKY-VEXWJQHLSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-4-24(12-13-30)38-29(36)32-18(2)19-6-5-7-23(14-19)33-28-34-25-11-10-20(15-26(25)35-28)21-8-9-22(17-31)27(16-21)37-3/h5-11,14-16,18,24H,4,12H2,1-3H3,(H,32,36)(H2,33,34,35)/t18-,24?/m0/s1.

What are the key properties of 1-cyanobutan-2-yl N-[(1S)-1-[3-[[6-(4-cyano-3-methoxyphenyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]carbamate?

1-cyanobutan-2-yl N-[(1S)-1-[3-[[6-(4-cyano-3-methoxyphenyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]carbamate has a molecular weight of 508.58 g/mol, XLogP of 6.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyanobutan-2-yl N-[(1S)-1-[3-[[6-(4-cyano-3-methoxyphenyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 131635656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).