[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane

C26H44N4O7 — CID 176555981

IUPAC[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane
SMILESCC(CO)CN(C)C(=O)OCc1ccc(NC(=O)C(C)NC(=O)CNC(=O)OC(C)(C)C)cc1.CCC
InChIInChI=1S/C23H36N4O7.C3H8/c1-15(13-28)12-27(6)22(32)33-14-17-7-9-18(10-8-17)26-20(30)16(2)25-19(29)11-24-21(31)34-23(3,4)5;1-3-2/h7-10,15-16,28H,11-14H2,1-6H3,(H,24,31)(H,25,29)(H,26,30);3H2,1-2H3
InChIKeyADYMIIVGEAWUON-UHFFFAOYSA-N
MW524.66 g/mol
LogP3.27
Rot. Bonds10

About [4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane

[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane (PubChem CID 176555981) has the molecular formula C26H44N4O7 and a molecular weight of 524.66 g/mol. Its IUPAC name is [4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane.

Molecular Properties

Compound Name[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane
PubChem CID176555981
Molecular FormulaC26H44N4O7
Molecular Weight524.66 g/mol
Exact Mass524.32
IUPAC Name[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane
SMILESCC(CO)CN(C)C(=O)OCc1ccc(NC(=O)C(C)NC(=O)CNC(=O)OC(C)(C)C)cc1.CCC
InChIInChI=1S/C23H36N4O7.C3H8/c1-15(13-28)12-27(6)22(32)33-14-17-7-9-18(10-8-17)26-20(30)16(2)25-19(29)11-24-21(31)34-23(3,4)5;1-3-2/h7-10,15-16,28H,11-14H2,1-6H3,(H,24,31)(H,25,29)(H,26,30);3H2,1-2H3
InChIKeyADYMIIVGEAWUON-UHFFFAOYSA-N
XLogP3.27
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 176555922
4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid
CID 175214177
benzyl N-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-N-methylcarbamate
CID 67663770
tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917737
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(prop-2-ynylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 130361296
[4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate
CID 166892174
tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate
CID 171818350
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
tert-butyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate
CID 91279128
prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 126513725
[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 176753661
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane?
The IUPAC name of [4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane (CID 176555981) is [4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane.
What is the SMILES notation for [4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane?
The canonical SMILES for [4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane is CC(CO)CN(C)C(=O)OCc1ccc(NC(=O)C(C)NC(=O)CNC(=O)OC(C)(C)C)cc1.CCC.
What is the InChIKey of [4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane?
The InChIKey is ADYMIIVGEAWUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O7.C3H8/c1-15(13-28)12-27(6)22(32)33-14-17-7-9-18(10-8-17)26-20(30)16(2)25-19(29)11-24-21(31)34-23(3,4)5;1-3-2/h7-10,15-16,28H,11-14H2,1-6H3,(H,24,31)(H,25,29)(H,26,30);3H2,1-2H3.
What are the key properties of [4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane?
[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane has a molecular weight of 524.66 g/mol, XLogP of 3.27, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane is sourced from PubChem (CID 176555981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).