ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea

C25H45N5O5 — CID 171804817

IUPACethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
SMILESCC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(C)C)C(C)C)cc1.CCCNC(N)=O
InChIInChI=1S/C19H29N3O4.C4H10N2O.C2H6/c1-12(2)18(21-13(3)4)19(25)20-10-17(24)22-16-8-6-15(7-9-16)11-26-14(5)23;1-2-3-6-4(5)7;1-2/h6-9,12-13,18,21H,10-11H2,1-5H3,(H,20,25)(H,22,24);2-3H2,1H3,(H3,5,6,7);1-2H3
InChIKeyLCVCBEDKNFLEED-UHFFFAOYSA-N
MW495.67 g/mol
LogP2.92
Rot. Bonds11

About ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea

ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea (PubChem CID 171804817) has the molecular formula C25H45N5O5 and a molecular weight of 495.67 g/mol. Its IUPAC name is ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea.

Molecular Properties

Compound Nameethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
PubChem CID171804817
Molecular FormulaC25H45N5O5
Molecular Weight495.67 g/mol
Exact Mass495.34
IUPAC Nameethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
SMILESCC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(C)C)C(C)C)cc1.CCCNC(N)=O
InChIInChI=1S/C19H29N3O4.C4H10N2O.C2H6/c1-12(2)18(21-13(3)4)19(25)20-10-17(24)22-16-8-6-15(7-9-16)11-26-14(5)23;1-2-3-6-4(5)7;1-2/h6-9,12-13,18,21H,10-11H2,1-5H3,(H,20,25)(H,22,24);2-3H2,1H3,(H3,5,6,7);1-2H3
InChIKeyLCVCBEDKNFLEED-UHFFFAOYSA-N
XLogP2.92
TPSA151.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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
[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-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea
CID 176987623
[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
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
CID 177226802
CID 177226802
[4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea
CID 178093676
4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;ethane;propylurea
CID 170738923
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
[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

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea?
The IUPAC name of ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea (CID 171804817) is ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea.
What is the SMILES notation for ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea?
The canonical SMILES for ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea is CC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(C)C)C(C)C)cc1.CCCNC(N)=O.
What is the InChIKey of ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea?
The InChIKey is LCVCBEDKNFLEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4.C4H10N2O.C2H6/c1-12(2)18(21-13(3)4)19(25)20-10-17(24)22-16-8-6-15(7-9-16)11-26-14(5)23;1-2-3-6-4(5)7;1-2/h6-9,12-13,18,21H,10-11H2,1-5H3,(H,20,25)(H,22,24);2-3H2,1H3,(H3,5,6,7);1-2H3.
What are the key properties of ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea?
ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea has a molecular weight of 495.67 g/mol, XLogP of 2.92, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea is sourced from PubChem (CID 171804817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).