5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane

C33H54N4O10 — CID 171804839

IUPAC5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane
SMILESCC(C)C(=O)OCc1ccc(NC=O)cc1.CCC.CCNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CCOCCC(=O)C(C)C
InChIInChI=1S/C18H31N3O7.C12H15NO3.C3H8/c1-4-19-16(24)11-20-18(27)13(5-6-17(25)26)21-15(23)8-10-28-9-7-14(22)12(2)3;1-9(2)12(15)16-7-10-3-5-11(6-4-10)13-8-14;1-3-2/h12-13H,4-11H2,1-3H3,(H,19,24)(H,20,27)(H,21,23)(H,25,26);3-6,8-9H,7H2,1-2H3,(H,13,14);3H2,1-2H3
InChIKeyBQSPPNVRUSOXOP-UHFFFAOYSA-N
MW666.81 g/mol
LogP2.98
Rot. Bonds20

About 5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane

5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane (PubChem CID 171804839) has the molecular formula C33H54N4O10 and a molecular weight of 666.81 g/mol. Its IUPAC name is 5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane.

Molecular Properties

Compound Name5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane
PubChem CID171804839
Molecular FormulaC33H54N4O10
Molecular Weight666.81 g/mol
Exact Mass666.38
IUPAC Name5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane
SMILESCC(C)C(=O)OCc1ccc(NC=O)cc1.CCC.CCNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CCOCCC(=O)C(C)C
InChIInChI=1S/C18H31N3O7.C12H15NO3.C3H8/c1-4-19-16(24)11-20-18(27)13(5-6-17(25)26)21-15(23)8-10-28-9-7-14(22)12(2)3;1-9(2)12(15)16-7-10-3-5-11(6-4-10)13-8-14;1-3-2/h12-13H,4-11H2,1-3H3,(H,19,24)(H,20,27)(H,21,23)(H,25,26);3-6,8-9H,7H2,1-2H3,(H,13,14);3H2,1-2H3
InChIKeyBQSPPNVRUSOXOP-UHFFFAOYSA-N
XLogP2.98
TPSA206.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.81
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 174269891
[4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane
CID 178057803
N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol
CID 177034069
2-[4-[2-[2-[3-[[2-[4-(carbamoylamino)butylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid;(4-formamidophenyl)methyl propanoate;propane
CID 171804383
(4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid
CID 171804762
[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
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 174259287
(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]pentanedioic acid
CID 145453586
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
(4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid
CID 166816274
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 19952152

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane?
The IUPAC name of 5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane (CID 171804839) is 5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane.
What is the SMILES notation for 5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane?
The canonical SMILES for 5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane is CC(C)C(=O)OCc1ccc(NC=O)cc1.CCC.CCNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CCOCCC(=O)C(C)C.
What is the InChIKey of 5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane?
The InChIKey is BQSPPNVRUSOXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O7.C12H15NO3.C3H8/c1-4-19-16(24)11-20-18(27)13(5-6-17(25)26)21-15(23)8-10-28-9-7-14(22)12(2)3;1-9(2)12(15)16-7-10-3-5-11(6-4-10)13-8-14;1-3-2/h12-13H,4-11H2,1-3H3,(H,19,24)(H,20,27)(H,21,23)(H,25,26);3-6,8-9H,7H2,1-2H3,(H,13,14);3H2,1-2H3.
What are the key properties of 5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane?
5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane has a molecular weight of 666.81 g/mol, XLogP of 2.98, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(ethylamino)-2-oxoethyl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid;(4-formamidophenyl)methyl 2-methylpropanoate;propane is sourced from PubChem (CID 171804839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).