benzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate

C29H31N5O5 — CID 155518686

IUPACbenzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate
SMILESCOc1cc(C(N)=O)cc2nc(NC(=O)CCc3ccccc3)n(CCCNC(=O)OCc3ccccc3)c12
InChIInChI=1S/C29H31N5O5/c1-38-24-18-22(27(30)36)17-23-26(24)34(16-8-15-31-29(37)39-19-21-11-6-3-7-12-21)28(32-23)33-25(35)14-13-20-9-4-2-5-10-20/h2-7,9-12,17-18H,8,13-16,19H2,1H3,(H2,30,36)(H,31,37)(H,32,33,35)
InChIKeyGTGCFOWJEFQJPU-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.03
Rot. Bonds12

About benzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate

benzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate (PubChem CID 155518686) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is benzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate
PubChem CID155518686
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC Namebenzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate
SMILESCOc1cc(C(N)=O)cc2nc(NC(=O)CCc3ccccc3)n(CCCNC(=O)OCc3ccccc3)c12
InChIInChI=1S/C29H31N5O5/c1-38-24-18-22(27(30)36)17-23-26(24)34(16-8-15-31-29(37)39-19-21-11-6-3-7-12-21)28(32-23)33-25(35)14-13-20-9-4-2-5-10-20/h2-7,9-12,17-18H,8,13-16,19H2,1H3,(H2,30,36)(H,31,37)(H,32,33,35)
InChIKeyGTGCFOWJEFQJPU-UHFFFAOYSA-N
XLogP4.03
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Gsk484
CID 86340175
Tegoprazan
CID 23582846
methyl 2-{[(1S)-2-cyclohexyl-1-({2-[(4-fluorophenyl)amino]ethyl}carbamoyl)ethyl]amino}-1,3-benzoxazole-6-carboxylate
CID 11397519
benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
CID 131997755
Pad2-IN-2
CID 134580796
STING agonist-17
CID 164887458
2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid
CID 500974
4-{(E)-2-[({[3-(2-Dimethylamino-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10531338
4-{(E)-2-[({[3-(2-Acetyl-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10555263
4-{(E)-2-[({[3-(2-Methoxymethyl-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10627129
4-{(E)-2-[({[3-(2-Methoxy-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10721752
4-{(E)-2-[({[2,4-Dimethyl-3-(1-methyl-2-methylsulfanyl-1H-benzoimidazol-4-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10745895

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate (CID 155518686) is benzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate is COc1cc(C(N)=O)cc2nc(NC(=O)CCc3ccccc3)n(CCCNC(=O)OCc3ccccc3)c12.
What is the InChIKey of benzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate?
The InChIKey is GTGCFOWJEFQJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-38-24-18-22(27(30)36)17-23-26(24)34(16-8-15-31-29(37)39-19-21-11-6-3-7-12-21)28(32-23)33-25(35)14-13-20-9-4-2-5-10-20/h2-7,9-12,17-18H,8,13-16,19H2,1H3,(H2,30,36)(H,31,37)(H,32,33,35).
What are the key properties of benzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate?
benzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate has a molecular weight of 529.60 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[5-carbamoyl-7-methoxy-2-(3-phenylpropanoylamino)benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 155518686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).