tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate

C40H51ClN6O6 — CID 123823313

About tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate (PubChem CID 123823313) has the molecular formula C40H51ClN6O6 and a molecular weight of 747.34 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate
• PubChem CID: 123823313
• Molecular Formula: C40H51ClN6O6
• Molecular Weight: 747.34 g/mol
• Exact Mass: 746.36
• IUPAC Name: tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate
• SMILES: Cc1cc(C(=O)NC(C)C)ccc1-c1ccc(CC(NC(O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2cc(Cl)c3[nH]c(=O)[nH]c3c2)cc1
• InChI: InChI=1S/C40H51ClN6O6/c1-22(2)43-36(49)28-15-16-30(23(3)17-28)26-11-7-24(8-12-26)18-33(37(50)44-29-19-31(41)34-32(20-29)46-38(51)47-34)45-35(48)27-13-9-25(10-14-27)21-42-39(52)53-40(4,5)6/h7-8,11-12,15-17,19-20,22,25,27,33,35,45,48H,9-10,13-14,18,21H2,1-6H3,(H,42,52)(H,43,49)(H,44,50)(H2,46,47,51)
• InChIKey: MKKHOCUCGLRPHA-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 177.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.34
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate (CID 123823313) is tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate is Cc1cc(C(=O)NC(C)C)ccc1-c1ccc(CC(NC(O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2cc(Cl)c3[nH]c(=O)[nH]c3c2)cc1.

What is the InChIKey of tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate?

The InChIKey is MKKHOCUCGLRPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51ClN6O6/c1-22(2)43-36(49)28-15-16-30(23(3)17-28)26-11-7-24(8-12-26)18-33(37(50)44-29-19-31(41)34-32(20-29)46-38(51)47-34)45-35(48)27-13-9-25(10-14-27)21-42-39(52)53-40(4,5)6/h7-8,11-12,15-17,19-20,22,25,27,33,35,45,48H,9-10,13-14,18,21H2,1-6H3,(H,42,52)(H,43,49)(H,44,50)(H2,46,47,51).

What are the key properties of tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate has a molecular weight of 747.34 g/mol, XLogP of 6.41, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 123823313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).