[4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate

C28H45N5O7 — CID 166700927

IUPAC[4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate
SMILESCC(=O)NC(C)(C)COC(C)(C)CC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)N(C)C)cc1)C(C)C
InChIInChI=1S/C28H45N5O7/c1-18(2)24(31-22(35)14-28(6,7)40-17-27(4,5)32-19(3)34)25(37)29-15-23(36)30-21-12-10-20(11-13-21)16-39-26(38)33(8)9/h10-13,18,24H,14-17H2,1-9H3,(H,29,37)(H,30,36)(H,31,35)(H,32,34)
InChIKeyQLRVDMQZIORIOI-UHFFFAOYSA-N
MW563.70 g/mol
LogP2.18
Rot. Bonds14

About [4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate

[4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate (PubChem CID 166700927) has the molecular formula C28H45N5O7 and a molecular weight of 563.70 g/mol. Its IUPAC name is [4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate
PubChem CID166700927
Molecular FormulaC28H45N5O7
Molecular Weight563.70 g/mol
Exact Mass563.33
IUPAC Name[4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate
SMILESCC(=O)NC(C)(C)COC(C)(C)CC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)N(C)C)cc1)C(C)C
InChIInChI=1S/C28H45N5O7/c1-18(2)24(31-22(35)14-28(6,7)40-17-27(4,5)32-19(3)34)25(37)29-15-23(36)30-21-12-10-20(11-13-21)16-39-26(38)33(8)9/h10-13,18,24H,14-17H2,1-9H3,(H,29,37)(H,30,36)(H,31,35)(H,32,34)
InChIKeyQLRVDMQZIORIOI-UHFFFAOYSA-N
XLogP2.18
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

CID 163384989
CID 163384989
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 139542635
CID 177226802
CID 177226802
[4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane
CID 163384664
[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate
CID 138527297
CID 170596727
CID 170596727
[4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate
CID 170115017
[4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 167483748
[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 171804617
[4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 171804759
[4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen
CID 156725516
5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
CID 171804510

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate?
The IUPAC name of [4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate (CID 166700927) is [4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate.
What is the SMILES notation for [4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate?
The canonical SMILES for [4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate is CC(=O)NC(C)(C)COC(C)(C)CC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)N(C)C)cc1)C(C)C.
What is the InChIKey of [4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate?
The InChIKey is QLRVDMQZIORIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O7/c1-18(2)24(31-22(35)14-28(6,7)40-17-27(4,5)32-19(3)34)25(37)29-15-23(36)30-21-12-10-20(11-13-21)16-39-26(38)33(8)9/h10-13,18,24H,14-17H2,1-9H3,(H,29,37)(H,30,36)(H,31,35)(H,32,34).
What are the key properties of [4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate?
[4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate has a molecular weight of 563.70 g/mol, XLogP of 2.18, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 166700927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).