[2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea

C34H57N8O11P — CID 171804406

IUPAC[2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea
SMILESCC(C)C(=O)CCOCCC(=O)NCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)P)c(C(N)=O)c1)C(C)C.CCC(N)=O.CCCNC(N)=O
InChIInChI=1S/C27H40N5O9P.C4H10N2O.C3H7NO/c1-15(2)20(33)7-9-40-10-8-21(34)29-12-23(36)32-24(16(3)4)26(38)30-13-22(35)31-18-6-5-17(14-41-27(39)42)19(11-18)25(28)37;1-2-3-6-4(5)7;1-2-3(4)5/h5-6,11,15-16,24H,7-10,12-14,42H2,1-4H3,(H2,28,37)(H,29,34)(H,30,38)(H,31,35)(H,32,36);2-3H2,1H3,(H3,5,6,7);2H2,1H3,(H2,4,5)
InChIKeySEKXREQGAXBTFZ-UHFFFAOYSA-N
MW784.85 g/mol
LogP0.58
Rot. Bonds21

About [2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea

[2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea (PubChem CID 171804406) has the molecular formula C34H57N8O11P and a molecular weight of 784.85 g/mol. Its IUPAC name is [2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea.

Molecular Properties

Compound Name[2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea
PubChem CID171804406
Molecular FormulaC34H57N8O11P
Molecular Weight784.85 g/mol
Exact Mass784.39
IUPAC Name[2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea
SMILESCC(C)C(=O)CCOCCC(=O)NCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)P)c(C(N)=O)c1)C(C)C.CCC(N)=O.CCCNC(N)=O
InChIInChI=1S/C27H40N5O9P.C4H10N2O.C3H7NO/c1-15(2)20(33)7-9-40-10-8-21(34)29-12-23(36)32-24(16(3)4)26(38)30-13-22(35)31-18-6-5-17(14-41-27(39)42)19(11-18)25(28)37;1-2-3-6-4(5)7;1-2-3(4)5/h5-6,11,15-16,24H,7-10,12-14,42H2,1-4H3,(H2,28,37)(H,29,34)(H,30,38)(H,31,35)(H,32,36);2-3H2,1H3,(H3,5,6,7);2H2,1H3,(H2,4,5)
InChIKeySEKXREQGAXBTFZ-UHFFFAOYSA-N
XLogP0.58
TPSA310.30 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.85
LogP ≤ 50.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propanamide;propylurea
CID 171804643
[2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propanoic acid;propylurea
CID 171804668
[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea
CID 171804676
[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
[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate
CID 171804785
[2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 171804689
(4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid
CID 174269713
4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid
CID 171804430
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
[2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 177216854
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
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

Frequently Asked Questions

What is the IUPAC name of [2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea?
The IUPAC name of [2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea (CID 171804406) is [2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea.
What is the SMILES notation for [2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea?
The canonical SMILES for [2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea is CC(C)C(=O)CCOCCC(=O)NCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)P)c(C(N)=O)c1)C(C)C.CCC(N)=O.CCCNC(N)=O.
What is the InChIKey of [2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea?
The InChIKey is SEKXREQGAXBTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N5O9P.C4H10N2O.C3H7NO/c1-15(2)20(33)7-9-40-10-8-21(34)29-12-23(36)32-24(16(3)4)26(38)30-13-22(35)31-18-6-5-17(14-41-27(39)42)19(11-18)25(28)37;1-2-3-6-4(5)7;1-2-3(4)5/h5-6,11,15-16,24H,7-10,12-14,42H2,1-4H3,(H2,28,37)(H,29,34)(H,30,38)(H,31,35)(H,32,36);2-3H2,1H3,(H3,5,6,7);2H2,1H3,(H2,4,5).
What are the key properties of [2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea?
[2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea has a molecular weight of 784.85 g/mol, XLogP of 0.58, 21 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea is sourced from PubChem (CID 171804406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).