tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate

C39H44ClN7O5 — CID 122554979

About tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122554979) has the molecular formula C39H44ClN7O5 and a molecular weight of 726.28 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate
• PubChem CID: 122554979
• Molecular Formula: C39H44ClN7O5
• Molecular Weight: 726.28 g/mol
• Exact Mass: 725.31
• IUPAC Name: tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3cc4nc(C5CC5)[nH]c4cc3Cl)cc2)c2ccc3[nH]c(=O)[nH]c3c2)CC1
• InChI: InChI=1S/C39H44ClN7O5/c1-39(2,3)52-38(51)42-20-22-6-10-25(11-7-22)35(48)47(26-14-15-30-31(17-26)46-37(50)45-30)36(49)29(41)16-21-4-8-23(9-5-21)27-18-32-33(19-28(27)40)44-34(43-32)24-12-13-24/h4-5,8-9,14-15,17-19,22,24-25,29H,6-7,10-13,16,20,41H2,1-3H3,(H,42,51)(H,43,44)(H2,45,46,50)/t22?,25?,29-/m0/s1
• InChIKey: HDLTYPSDMVMTGI-GOMOLQMOSA-N
• XLogP: 6.69
• TPSA: 179.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.28
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate (CID 122554979) is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3cc4nc(C5CC5)[nH]c4cc3Cl)cc2)c2ccc3[nH]c(=O)[nH]c3c2)CC1.

What is the InChIKey of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate?

The InChIKey is HDLTYPSDMVMTGI-GOMOLQMOSA-N. The full InChI is InChI=1S/C39H44ClN7O5/c1-39(2,3)52-38(51)42-20-22-6-10-25(11-7-22)35(48)47(26-14-15-30-31(17-26)46-37(50)45-30)36(49)29(41)16-21-4-8-23(9-5-21)27-18-32-33(19-28(27)40)44-34(43-32)24-12-13-24/h4-5,8-9,14-15,17-19,22,24-25,29H,6-7,10-13,16,20,41H2,1-3H3,(H,42,51)(H,43,44)(H2,45,46,50)/t22?,25?,29-/m0/s1.

What are the key properties of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 726.28 g/mol, XLogP of 6.69, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122554979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).