[4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea

C37H65N5O7 — CID 167483748

IUPAC[4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
SMILESCC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)C(C)(C)CC(C)(C)CC(C)(C)OCCC(C)C)C(C)C)cc1.CCCNC(N)=O
InChIInChI=1S/C33H55N3O6.C4H10N2O/c1-22(2)16-17-42-33(10,11)21-31(6,7)20-32(8,9)30(40)36-28(23(3)4)29(39)34-18-27(38)35-26-14-12-25(13-15-26)19-41-24(5)37;1-2-3-6-4(5)7/h12-15,22-23,28H,16-21H2,1-11H3,(H,34,39)(H,35,38)(H,36,40);2-3H2,1H3,(H3,5,6,7)
InChIKeyLLYUZDJHHFLDIC-UHFFFAOYSA-N
MW691.96 g/mol
LogP5.68
Rot. Bonds19

About [4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea

[4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea (PubChem CID 167483748) has the molecular formula C37H65N5O7 and a molecular weight of 691.96 g/mol. Its IUPAC name is [4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea.

Molecular Properties

Compound Name[4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
PubChem CID167483748
Molecular FormulaC37H65N5O7
Molecular Weight691.96 g/mol
Exact Mass691.49
IUPAC Name[4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
SMILESCC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)C(C)(C)CC(C)(C)CC(C)(C)OCCC(C)C)C(C)C)cc1.CCCNC(N)=O
InChIInChI=1S/C33H55N3O6.C4H10N2O/c1-22(2)16-17-42-33(10,11)21-31(6,7)20-32(8,9)30(40)36-28(23(3)4)29(39)34-18-27(38)35-26-14-12-25(13-15-26)19-41-24(5)37;1-2-3-6-4(5)7/h12-15,22-23,28H,16-21H2,1-11H3,(H,34,39)(H,35,38)(H,36,40);2-3H2,1H3,(H3,5,6,7)
InChIKeyLLYUZDJHHFLDIC-UHFFFAOYSA-N
XLogP5.68
TPSA177.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.96
LogP ≤ 55.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea 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

ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 171804817
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;ethane;propanoic acid;propylurea
CID 171804509
[4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea
CID 166454080
ethane;1-methoxy-3-methylbutane;[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate;propylurea
CID 144981494
CID 163384989
CID 163384989
[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 123332107
[4-[[2-[[3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea
CID 171804691
butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea
CID 171541560
CID 177226802
CID 177226802
N-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide
CID 142243952
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
[4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea
CID 176987623

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea?
The IUPAC name of [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) is [4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea.
What is the SMILES notation for [4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea?
The canonical SMILES for [4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea is CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)C(C)(C)CC(C)(C)CC(C)(C)OCCC(C)C)C(C)C)cc1.CCCNC(N)=O.
What is the InChIKey of [4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea?
The InChIKey is LLYUZDJHHFLDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3O6.C4H10N2O/c1-22(2)16-17-42-33(10,11)21-31(6,7)20-32(8,9)30(40)36-28(23(3)4)29(39)34-18-27(38)35-26-14-12-25(13-15-26)19-41-24(5)37;1-2-3-6-4(5)7/h12-15,22-23,28H,16-21H2,1-11H3,(H,34,39)(H,35,38)(H,36,40);2-3H2,1H3,(H3,5,6,7).
What are the key properties of [4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea?
[4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea has a molecular weight of 691.96 g/mol, XLogP of 5.68, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea is sourced from PubChem (CID 167483748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).