ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate

C22H31N3O6 — CID 123529053

IUPACethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)NC(CCCNC(N)=O)C(=O)Cc2ccc(CO)cc2)CCC1
InChIInChI=1S/C22H31N3O6/c1-2-31-20(29)22(10-4-11-22)19(28)25-17(5-3-12-24-21(23)30)18(27)13-15-6-8-16(14-26)9-7-15/h6-9,17,26H,2-5,10-14H2,1H3,(H,25,28)(H3,23,24,30)
InChIKeyOBKDSUOSAVZXOR-UHFFFAOYSA-N
MW433.51 g/mol
LogP0.96
Rot. Bonds12

About ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate

ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate (PubChem CID 123529053) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
PubChem CID123529053
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Nameethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)NC(CCCNC(N)=O)C(=O)Cc2ccc(CO)cc2)CCC1
InChIInChI=1S/C22H31N3O6/c1-2-31-20(29)22(10-4-11-22)19(28)25-17(5-3-12-24-21(23)30)18(27)13-15-6-8-16(14-26)9-7-15/h6-9,17,26H,2-5,10-14H2,1H3,(H,25,28)(H3,23,24,30)
InChIKeyOBKDSUOSAVZXOR-UHFFFAOYSA-N
XLogP0.96
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 50.96
H-Bond Donors ≤ 54
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-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 123967403
(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 157276797
2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 160657503
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
(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
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
1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide
CID 155589956
[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate
CID 148717056
[4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 161484421
[4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate
CID 161120355
[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
CID 121380327
[4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158134626

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate (CID 123529053) is ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate is CCOC(=O)C1(C(=O)NC(CCCNC(N)=O)C(=O)Cc2ccc(CO)cc2)CCC1.
What is the InChIKey of ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate?
The InChIKey is OBKDSUOSAVZXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-2-31-20(29)22(10-4-11-22)19(28)25-17(5-3-12-24-21(23)30)18(27)13-15-6-8-16(14-26)9-7-15/h6-9,17,26H,2-5,10-14H2,1H3,(H,25,28)(H3,23,24,30).
What are the key properties of ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate?
ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 0.96, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 123529053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).