ethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate

C21H34N4O4 — CID 56504562

IUPACethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)CCNC(=O)N(C)Cc1ccccc1)CC(C)C
InChIInChI=1S/C21H34N4O4/c1-5-29-21(28)24-18(13-16(2)3)14-23-19(26)11-12-22-20(27)25(4)15-17-9-7-6-8-10-17/h6-10,16,18H,5,11-15H2,1-4H3,(H,22,27)(H,23,26)(H,24,28)
InChIKeyDNCKGGABTUOYHF-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.50
Rot. Bonds11

About ethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate

ethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate (PubChem CID 56504562) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is ethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate
PubChem CID56504562
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Nameethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)CCNC(=O)N(C)Cc1ccccc1)CC(C)C
InChIInChI=1S/C21H34N4O4/c1-5-29-21(28)24-18(13-16(2)3)14-23-19(26)11-12-22-20(27)25(4)15-17-9-7-6-8-10-17/h6-10,16,18H,5,11-15H2,1-4H3,(H,22,27)(H,23,26)(H,24,28)
InChIKeyDNCKGGABTUOYHF-UHFFFAOYSA-N
XLogP2.50
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[4-methyl-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentan-2-yl]carbamate
CID 55654735
N-(2-amino-2-phenylethyl)-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 119528512
ethyl N-[1-[3-(furan-3-carbonylamino)propanoylamino]-4-methylpentan-2-yl]carbamate
CID 46432538
ethyl N-[4-methyl-1-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentan-2-yl]carbamate
CID 55654909
ethyl N-[(2S)-1-[3-(furan-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate
CID 38924524
N-(1-amino-2,4-dimethylpentan-2-yl)-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 119598846
3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]propanamide
CID 56516603
ethyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(3-methoxyphenyl)propanoate
CID 56581674
N-[2-(4-aminophenyl)ethyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 119548569
ethyl N-[(2S)-1-[(2-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929483
ethyl N-[1-[(2-bromobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 42959669
ethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 110949833

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate (CID 56504562) is ethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate is CCOC(=O)NC(CNC(=O)CCNC(=O)N(C)Cc1ccccc1)CC(C)C.
What is the InChIKey of ethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate?
The InChIKey is DNCKGGABTUOYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-5-29-21(28)24-18(13-16(2)3)14-23-19(26)11-12-22-20(27)25(4)15-17-9-7-6-8-10-17/h6-10,16,18H,5,11-15H2,1-4H3,(H,22,27)(H,23,26)(H,24,28).
What are the key properties of ethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate has a molecular weight of 406.53 g/mol, XLogP of 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 56504562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).