tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate

C27H41N3O4 — CID 18018148

IUPACtert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
SMILESCc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2C)c1C
InChIInChI=1S/C27H41N3O4/c1-17-11-10-14-21(19(17)3)24(25(32)29-20-12-8-7-9-13-20)30(22-15-18(22)2)23(31)16-28-26(33)34-27(4,5)6/h10-11,14,18,20,22,24H,7-9,12-13,15-16H2,1-6H3,(H,28,33)(H,29,32)
InChIKeyHMVIHHWKVPUNAN-UHFFFAOYSA-N
MW471.64 g/mol
LogP4.56
Rot. Bonds7

About tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate (PubChem CID 18018148) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
PubChem CID18018148
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Nametert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
SMILESCc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2C)c1C
InChIInChI=1S/C27H41N3O4/c1-17-11-10-14-21(19(17)3)24(25(32)29-20-12-8-7-9-13-20)30(22-15-18(22)2)23(31)16-28-26(33)34-27(4,5)6/h10-11,14,18,20,22,24H,7-9,12-13,15-16H2,1-6H3,(H,28,33)(H,29,32)
InChIKeyHMVIHHWKVPUNAN-UHFFFAOYSA-N
XLogP4.56
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[cyclobutyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017683
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015838
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019108
tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18016721
tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015973
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011878
tert-butyl N-[2-[cyclobutyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017878
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020113
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045223
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022423
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040918
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015343

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate (CID 18018148) is tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate is Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2C)c1C.
What is the InChIKey of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?
The InChIKey is HMVIHHWKVPUNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-17-11-10-14-21(19(17)3)24(25(32)29-20-12-8-7-9-13-20)30(22-15-18(22)2)23(31)16-28-26(33)34-27(4,5)6/h10-11,14,18,20,22,24H,7-9,12-13,15-16H2,1-6H3,(H,28,33)(H,29,32).
What are the key properties of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate has a molecular weight of 471.64 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).