ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate

C23H34N4O6 — CID 123967403

IUPACethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)CCCCC1
InChIInChI=1S/C23H34N4O6/c1-2-33-21(31)23(12-4-3-5-13-23)20(30)27-18(7-6-14-25-22(24)32)19(29)26-17-10-8-16(15-28)9-11-17/h8-11,18,28H,2-7,12-15H2,1H3,(H,26,29)(H,27,30)(H3,24,25,32)
InChIKeyFPERGZVLFHPFCK-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.56
Rot. Bonds11

About ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate

ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 123967403) has the molecular formula C23H34N4O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID123967403
Molecular FormulaC23H34N4O6
Molecular Weight462.55 g/mol
Exact Mass462.25
IUPAC Nameethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)CCCCC1
InChIInChI=1S/C23H34N4O6/c1-2-33-21(31)23(12-4-3-5-13-23)20(30)27-18(7-6-14-25-22(24)32)19(29)26-17-10-8-16(15-28)9-11-17/h8-11,18,28H,2-7,12-15H2,1H3,(H,26,29)(H,27,30)(H3,24,25,32)
InChIKeyFPERGZVLFHPFCK-UHFFFAOYSA-N
XLogP1.56
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
CID 123529053
ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
CID 170292924
[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
CID 121380327
ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
CID 162683185
[4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 161484421
(4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
CID 157293802
5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 167224116
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 142463880
(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 163393126
1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
CID 146356981
1-N'-[(2S)-5-(carbamoylamino)-1-[4-(hydroperoxymethyl)anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
CID 144870773

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate (CID 123967403) is ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate is CCOC(=O)C1(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)CCCCC1.
What is the InChIKey of ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is FPERGZVLFHPFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O6/c1-2-33-21(31)23(12-4-3-5-13-23)20(30)27-18(7-6-14-25-22(24)32)19(29)26-17-10-8-16(15-28)9-11-17/h8-11,18,28H,2-7,12-15H2,1H3,(H,26,29)(H,27,30)(H3,24,25,32).
What are the key properties of ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate?
ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 1.56, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123967403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).