benzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate

C20H25ClN8O3 — CID 59334222

IUPACbenzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate
SMILESNc1nc(N)c(C(=O)NC2=NCC(CCCCNC(=O)OCc3ccccc3)N2)nc1Cl
InChIInChI=1S/C20H25ClN8O3/c21-15-17(23)28-16(22)14(27-15)18(30)29-19-25-10-13(26-19)8-4-5-9-24-20(31)32-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,24,31)(H4,22,23,28)(H2,25,26,29,30)
InChIKeyCLFIEGRHBQOXQS-UHFFFAOYSA-N
MW460.93 g/mol
LogP1.45
Rot. Bonds8

About benzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate

benzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate (PubChem CID 59334222) has the molecular formula C20H25ClN8O3 and a molecular weight of 460.93 g/mol. Its IUPAC name is benzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate
PubChem CID59334222
Molecular FormulaC20H25ClN8O3
Molecular Weight460.93 g/mol
Exact Mass460.17
IUPAC Namebenzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate
SMILESNc1nc(N)c(C(=O)NC2=NCC(CCCCNC(=O)OCc3ccccc3)N2)nc1Cl
InChIInChI=1S/C20H25ClN8O3/c21-15-17(23)28-16(22)14(27-15)18(30)29-19-25-10-13(26-19)8-4-5-9-24-20(31)32-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,24,31)(H4,22,23,28)(H2,25,26,29,30)
InChIKeyCLFIEGRHBQOXQS-UHFFFAOYSA-N
XLogP1.45
TPSA169.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[5-[2-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]phenyl]-5-oxopentyl]carbamate
CID 87276632
3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
CID 59334226
3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
CID 88964526
benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate
CID 122390563
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
3,5-diamino-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-chloropyrazine-2-carboxamide
CID 86656628
benzyl N-[4-(2,5-dioxopyrrolidin-3-yl)butyl]carbamate
CID 132991970
benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate
CID 71454072
[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium
CID 58398836
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate?
The IUPAC name of benzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate (CID 59334222) is benzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate is Nc1nc(N)c(C(=O)NC2=NCC(CCCCNC(=O)OCc3ccccc3)N2)nc1Cl.
What is the InChIKey of benzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate?
The InChIKey is CLFIEGRHBQOXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN8O3/c21-15-17(23)28-16(22)14(27-15)18(30)29-19-25-10-13(26-19)8-4-5-9-24-20(31)32-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,24,31)(H4,22,23,28)(H2,25,26,29,30).
What are the key properties of benzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate?
benzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate has a molecular weight of 460.93 g/mol, XLogP of 1.45, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate is sourced from PubChem (CID 59334222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).