benzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate

C37H37N6O6+ — CID 70024337

IUPACbenzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC1NC(=O)[N+](CCC(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)(c2ccc(CNc3nc4ccccc4[nH]3)cc2)C1=O
InChIInChI=1S/C37H36N6O6/c1-25-33(44)43(36(46)39-25,29-18-16-26(17-19-29)22-38-35-40-30-14-8-9-15-31(30)41-35)21-20-32(34(45)48-23-27-10-4-2-5-11-27)42-37(47)49-24-28-12-6-3-7-13-28/h2-19,25,32H,20-24H2,1H3,(H3-,38,39,40,41,42,46,47)/p+1
InChIKeyKMAJQKSMNROTKX-UHFFFAOYSA-O
MW661.74 g/mol
LogP5.55
Rot. Bonds13

About benzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate

benzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 70024337) has the molecular formula C37H37N6O6+ and a molecular weight of 661.74 g/mol. Its IUPAC name is benzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID70024337
Molecular FormulaC37H37N6O6+
Molecular Weight661.74 g/mol
Exact Mass661.28
IUPAC Namebenzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC1NC(=O)[N+](CCC(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)(c2ccc(CNc3nc4ccccc4[nH]3)cc2)C1=O
InChIInChI=1S/C37H36N6O6/c1-25-33(44)43(36(46)39-25,29-18-16-26(17-19-29)22-38-35-40-30-14-8-9-15-31(30)41-35)21-20-32(34(45)48-23-27-10-4-2-5-11-27)42-37(47)49-24-28-12-6-3-7-13-28/h2-19,25,32H,20-24H2,1H3,(H3-,38,39,40,41,42,46,47)/p+1
InChIKeyKMAJQKSMNROTKX-UHFFFAOYSA-O
XLogP5.55
TPSA151.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.74
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 70024052
benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10670243
4-[(1H-benzimidazol-2-ylamino)methyl]phenol
CID 83296982
3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22993657
methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 70024061
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
(2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70024075
3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 91931231
(2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 66672073
benzyl (2S)-5-(cyclopropylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 155726369
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate (CID 70024337) is benzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate is CC1NC(=O)[N+](CCC(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)(c2ccc(CNc3nc4ccccc4[nH]3)cc2)C1=O.
What is the InChIKey of benzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is KMAJQKSMNROTKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H36N6O6/c1-25-33(44)43(36(46)39-25,29-18-16-26(17-19-29)22-38-35-40-30-14-8-9-15-31(30)41-35)21-20-32(34(45)48-23-27-10-4-2-5-11-27)42-37(47)49-24-28-12-6-3-7-13-28/h2-19,25,32H,20-24H2,1H3,(H3-,38,39,40,41,42,46,47)/p+1.
What are the key properties of benzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate?
benzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 661.74 g/mol, XLogP of 5.55, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 70024337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).