benzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C39H39N5O5 — CID 18674233

IUPACbenzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCn1c(CCc2ccc(C#N)cc2)nc2cc(C(=O)NC(CCCCNC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc21
InChIInChI=1S/C39H39N5O5/c1-44-35-21-20-32(24-34(35)42-36(44)22-19-28-15-17-29(25-40)18-16-28)37(45)43-33(38(46)48-26-30-10-4-2-5-11-30)14-8-9-23-41-39(47)49-27-31-12-6-3-7-13-31/h2-7,10-13,15-18,20-21,24,33H,8-9,14,19,22-23,26-27H2,1H3,(H,41,47)(H,43,45)
InChIKeyCACSQVHJWSOGFS-UHFFFAOYSA-N
MW657.77 g/mol
LogP6.17
Rot. Bonds15

About benzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

benzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 18674233) has the molecular formula C39H39N5O5 and a molecular weight of 657.77 g/mol. Its IUPAC name is benzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID18674233
Molecular FormulaC39H39N5O5
Molecular Weight657.77 g/mol
Exact Mass657.30
IUPAC Namebenzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCn1c(CCc2ccc(C#N)cc2)nc2cc(C(=O)NC(CCCCNC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc21
InChIInChI=1S/C39H39N5O5/c1-44-35-21-20-32(24-34(35)42-36(44)22-19-28-15-17-29(25-40)18-16-28)37(45)43-33(38(46)48-26-30-10-4-2-5-11-30)14-8-9-23-41-39(47)49-27-31-12-6-3-7-13-31/h2-7,10-13,15-18,20-21,24,33H,8-9,14,19,22-23,26-27H2,1H3,(H,41,47)(H,43,45)
InChIKeyCACSQVHJWSOGFS-UHFFFAOYSA-N
XLogP6.17
TPSA135.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Related Compounds

6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid
CID 15516421
5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 57314577
benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69246817
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate
CID 6733670
2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide
CID 22569883
(2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid
CID 44586529
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 166903583
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
N-[1-methyl-2-(2-phenylethyl)benzimidazol-5-yl]benzamide
CID 46328940
(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid
CID 45033062

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of benzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 18674233) is benzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for benzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for benzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is Cn1c(CCc2ccc(C#N)cc2)nc2cc(C(=O)NC(CCCCNC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc21.
What is the InChIKey of benzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is CACSQVHJWSOGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N5O5/c1-44-35-21-20-32(24-34(35)42-36(44)22-19-28-15-17-29(25-40)18-16-28)37(45)43-33(38(46)48-26-30-10-4-2-5-11-30)14-8-9-23-41-39(47)49-27-31-12-6-3-7-13-31/h2-7,10-13,15-18,20-21,24,33H,8-9,14,19,22-23,26-27H2,1H3,(H,41,47)(H,43,45).
What are the key properties of benzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
benzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 657.77 g/mol, XLogP of 6.17, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 18674233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).