methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(cyclohexylmethyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylpentanoate

C37H43N5O4 — CID 70036500

IUPACmethyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(cyclohexylmethyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)CC3CCCCC3)cc2)o1
InChIInChI=1S/C37H43N5O4/c1-26(2)19-33(37(44)45-3)40-36(43)35-18-17-34(46-35)30-13-15-31(16-14-30)41(22-28-7-5-4-6-8-28)24-32-21-39-25-42(32)23-29-11-9-27(20-38)10-12-29/h9-18,21,25-26,28,33H,4-8,19,22-24H2,1-3H3,(H,40,43)
InChIKeyFHMKCEZRETUFCT-UHFFFAOYSA-N
MW621.78 g/mol
LogP6.97
Rot. Bonds13

About methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(cyclohexylmethyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylpentanoate

methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(cyclohexylmethyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylpentanoate (PubChem CID 70036500) has the molecular formula C37H43N5O4 and a molecular weight of 621.78 g/mol. Its IUPAC name is methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(cyclohexylmethyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(cyclohexylmethyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylpentanoate
PubChem CID70036500
Molecular FormulaC37H43N5O4
Molecular Weight621.78 g/mol
Exact Mass621.33
IUPAC Namemethyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(cyclohexylmethyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)CC3CCCCC3)cc2)o1
InChIInChI=1S/C37H43N5O4/c1-26(2)19-33(37(44)45-3)40-36(43)35-18-17-34(46-35)30-13-15-31(16-14-30)41(22-28-7-5-4-6-8-28)24-32-21-39-25-42(32)23-29-11-9-27(20-38)10-12-29/h9-18,21,25-26,28,33H,4-8,19,22-24H2,1-3H3,(H,40,43)
InChIKeyFHMKCEZRETUFCT-UHFFFAOYSA-N
XLogP6.97
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(cyclohexylmethyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(cyclohexylmethyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylpentanoate (CID 70036500) is methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(cyclohexylmethyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(cyclohexylmethyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(cyclohexylmethyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)CC3CCCCC3)cc2)o1.
What is the InChIKey of methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(cyclohexylmethyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylpentanoate?
The InChIKey is FHMKCEZRETUFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O4/c1-26(2)19-33(37(44)45-3)40-36(43)35-18-17-34(46-35)30-13-15-31(16-14-30)41(22-28-7-5-4-6-8-28)24-32-21-39-25-42(32)23-29-11-9-27(20-38)10-12-29/h9-18,21,25-26,28,33H,4-8,19,22-24H2,1-3H3,(H,40,43).
What are the key properties of methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(cyclohexylmethyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylpentanoate?
methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(cyclohexylmethyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylpentanoate has a molecular weight of 621.78 g/mol, XLogP of 6.97, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(cyclohexylmethyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 70036500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).