ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate

C22H35N3O4S — CID 55683272

IUPACethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)C(CCSC)NC(=O)c1cccc(C)c1)CC(C)C
InChIInChI=1S/C22H35N3O4S/c1-6-29-22(28)24-18(12-15(2)3)14-23-21(27)19(10-11-30-5)25-20(26)17-9-7-8-16(4)13-17/h7-9,13,15,18-19H,6,10-12,14H2,1-5H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyZKWIMIIPKDPQCP-UHFFFAOYSA-N
MW437.61 g/mol
LogP3.12
Rot. Bonds12

About ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate

ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate (PubChem CID 55683272) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate
PubChem CID55683272
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC Nameethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)C(CCSC)NC(=O)c1cccc(C)c1)CC(C)C
InChIInChI=1S/C22H35N3O4S/c1-6-29-22(28)24-18(12-15(2)3)14-23-21(27)19(10-11-30-5)25-20(26)17-9-7-8-16(4)13-17/h7-9,13,15,18-19H,6,10-12,14H2,1-5H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyZKWIMIIPKDPQCP-UHFFFAOYSA-N
XLogP3.12
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate with MolForge

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Related Compounds

N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
CID 8024256
N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid
CID 124738135
N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55978667
[2-(butan-2-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 42903335
N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55339372
ethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38931311
[2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982833

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate?
The IUPAC name of ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate (CID 55683272) is ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate is CCOC(=O)NC(CNC(=O)C(CCSC)NC(=O)c1cccc(C)c1)CC(C)C.
What is the InChIKey of ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate?
The InChIKey is ZKWIMIIPKDPQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-6-29-22(28)24-18(12-15(2)3)14-23-21(27)19(10-11-30-5)25-20(26)17-9-7-8-16(4)13-17/h7-9,13,15,18-19H,6,10-12,14H2,1-5H3,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate?
ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate has a molecular weight of 437.61 g/mol, XLogP of 3.12, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 55683272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).