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

C23H29N5O5 — CID 155797704

IUPACbenzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate
SMILESCOCCCOc1cc(C(N)=O)cc2nc(N)n(CCCNC(=O)OCc3ccccc3)c12
InChIInChI=1S/C23H29N5O5/c1-31-11-6-12-32-19-14-17(21(24)29)13-18-20(19)28(22(25)27-18)10-5-9-26-23(30)33-15-16-7-3-2-4-8-16/h2-4,7-8,13-14H,5-6,9-12,15H2,1H3,(H2,24,29)(H2,25,27)(H,26,30)
InChIKeyDZRKGGVITRSDAT-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.45
Rot. Bonds12

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

benzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate (PubChem CID 155797704) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is benzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate
PubChem CID155797704
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Namebenzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate
SMILESCOCCCOc1cc(C(N)=O)cc2nc(N)n(CCCNC(=O)OCc3ccccc3)c12
InChIInChI=1S/C23H29N5O5/c1-31-11-6-12-32-19-14-17(21(24)29)13-18-20(19)28(22(25)27-18)10-5-9-26-23(30)33-15-16-7-3-2-4-8-16/h2-4,7-8,13-14H,5-6,9-12,15H2,1H3,(H2,24,29)(H2,25,27)(H,26,30)
InChIKeyDZRKGGVITRSDAT-UHFFFAOYSA-N
XLogP2.45
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate
CID 175087666
2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
CID 167084919
benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
CID 155561476
benzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate
CID 175088023
2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide
CID 140862536
3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate
CID 175090171
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate
CID 154941989
(11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 171717190
benzyl N-[3-[5-amino-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
CID 154942080
benzyl N-[(E)-4-(2-amino-6-carbamoylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]carbamate
CID 146295205
benzyl N-[2-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126009561
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate (CID 155797704) is benzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate is COCCCOc1cc(C(N)=O)cc2nc(N)n(CCCNC(=O)OCc3ccccc3)c12.
What is the InChIKey of benzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate?
The InChIKey is DZRKGGVITRSDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-31-11-6-12-32-19-14-17(21(24)29)13-18-20(19)28(22(25)27-18)10-5-9-26-23(30)33-15-16-7-3-2-4-8-16/h2-4,7-8,13-14H,5-6,9-12,15H2,1H3,(H2,24,29)(H2,25,27)(H,26,30).
What are the key properties of benzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate?
benzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate has a molecular weight of 455.52 g/mol, XLogP of 2.45, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 155797704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).