2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid

C42H61N7O5 — CID 71236411

IUPAC2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid
SMILESCC(OC(=O)OC1CCCCC1)C(Cn1ccnc1CN(Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1)Cc1ncc[nH]1)C(=O)O
InChIInChI=1S/C42H61N7O5/c1-32(53-41(52)54-36-10-6-3-7-11-36)37(40(50)51)28-49-25-21-45-39(49)30-47(29-38-43-19-20-44-38)27-34-14-12-33(13-15-34)26-46-22-16-42(31-46)17-23-48(24-18-42)35-8-4-2-5-9-35/h12-15,19-21,25,32,35-37H,2-11,16-18,22-24,26-31H2,1H3,(H,43,44)(H,50,51)
InChIKeyZIQJWGPUBVYOBV-UHFFFAOYSA-N
MW743.99 g/mol
LogP7.00
Rot. Bonds15

About 2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid

2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid (PubChem CID 71236411) has the molecular formula C42H61N7O5 and a molecular weight of 743.99 g/mol. Its IUPAC name is 2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid
PubChem CID71236411
Molecular FormulaC42H61N7O5
Molecular Weight743.99 g/mol
Exact Mass743.47
IUPAC Name2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid
SMILESCC(OC(=O)OC1CCCCC1)C(Cn1ccnc1CN(Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1)Cc1ncc[nH]1)C(=O)O
InChIInChI=1S/C42H61N7O5/c1-32(53-41(52)54-36-10-6-3-7-11-36)37(40(50)51)28-49-25-21-45-39(49)30-47(29-38-43-19-20-44-38)27-34-14-12-33(13-15-34)26-46-22-16-42(31-46)17-23-48(24-18-42)35-8-4-2-5-9-35/h12-15,19-21,25,32,35-37H,2-11,16-18,22-24,26-31H2,1H3,(H,43,44)(H,50,51)
InChIKeyZIQJWGPUBVYOBV-UHFFFAOYSA-N
XLogP7.00
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.99
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid?
The IUPAC name of 2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid (CID 71236411) is 2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid.
What is the SMILES notation for 2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid?
The canonical SMILES for 2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid is CC(OC(=O)OC1CCCCC1)C(Cn1ccnc1CN(Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1)Cc1ncc[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid?
The InChIKey is ZIQJWGPUBVYOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61N7O5/c1-32(53-41(52)54-36-10-6-3-7-11-36)37(40(50)51)28-49-25-21-45-39(49)30-47(29-38-43-19-20-44-38)27-34-14-12-33(13-15-34)26-46-22-16-42(31-46)17-23-48(24-18-42)35-8-4-2-5-9-35/h12-15,19-21,25,32,35-37H,2-11,16-18,22-24,26-31H2,1H3,(H,43,44)(H,50,51).
What are the key properties of 2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid?
2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid has a molecular weight of 743.99 g/mol, XLogP of 7.00, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]methyl]-3-cyclohexyloxycarbonyloxybutanoic acid is sourced from PubChem (CID 71236411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).