[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea

C48H69N9O8 — CID 145328813

IUPAC[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea
SMILESCCCCCc1cc2c(CCCCCNC(=O)OCc3ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)cccc2nc1N.CCCNC(N)=O
InChIInChI=1S/C44H59N7O7.C4H10N2O/c1-4-5-8-15-33-27-35-32(16-13-17-36(35)49-42(33)45)14-9-6-11-25-46-44(57)58-29-31-19-21-34(22-20-31)48-38(53)28-47-43(56)41(30(2)3)50-37(52)18-10-7-12-26-51-39(54)23-24-40(51)55;1-2-3-6-4(5)7/h13,16-17,19-24,27,30,41H,4-12,14-15,18,25-26,28-29H2,1-3H3,(H2,45,49)(H,46,57)(H,47,56)(H,48,53)(H,50,52);2-3H2,1H3,(H3,5,6,7)
InChIKeyNVOYWXHATQXVEH-UHFFFAOYSA-N
MW900.13 g/mol
LogP5.93
Rot. Bonds26

About [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea

[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea (PubChem CID 145328813) has the molecular formula C48H69N9O8 and a molecular weight of 900.13 g/mol. Its IUPAC name is [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea.

Molecular Properties

Compound Name[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea
PubChem CID145328813
Molecular FormulaC48H69N9O8
Molecular Weight900.13 g/mol
Exact Mass899.53
IUPAC Name[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea
SMILESCCCCCc1cc2c(CCCCCNC(=O)OCc3ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)cccc2nc1N.CCCNC(N)=O
InChIInChI=1S/C44H59N7O7.C4H10N2O/c1-4-5-8-15-33-27-35-32(16-13-17-36(35)49-42(33)45)14-9-6-11-25-46-44(57)58-29-31-19-21-34(22-20-31)48-38(53)28-47-43(56)41(30(2)3)50-37(52)18-10-7-12-26-51-39(54)23-24-40(51)55;1-2-3-6-4(5)7/h13,16-17,19-24,27,30,41H,4-12,14-15,18,25-26,28-29H2,1-3H3,(H2,45,49)(H,46,57)(H,47,56)(H,48,53)(H,50,52);2-3H2,1H3,(H3,5,6,7)
InChIKeyNVOYWXHATQXVEH-UHFFFAOYSA-N
XLogP5.93
TPSA257.04 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.13
LogP ≤ 55.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea with MolForge

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Related Compounds

6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 129218629
[4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate
CID 135278023
6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride
CID 129218628
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
(2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid
CID 129218684
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate
CID 139538128
methyl N-[1-(1-benzyl-4-ethylimidazol-2-yl)-2,2-dimethylpropyl]-N-[3-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]-2-fluoropropyl]carbamate;propylurea
CID 144716333
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-oxopentyl)carbamate
CID 160694947
N-[2-[3-[5-(2-amino-3-pentylquinolin-5-yl)pentylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 129200097
[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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea?
The IUPAC name of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea (CID 145328813) is [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea.
What is the SMILES notation for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea?
The canonical SMILES for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea is CCCCCc1cc2c(CCCCCNC(=O)OCc3ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)cccc2nc1N.CCCNC(N)=O.
What is the InChIKey of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea?
The InChIKey is NVOYWXHATQXVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59N7O7.C4H10N2O/c1-4-5-8-15-33-27-35-32(16-13-17-36(35)49-42(33)45)14-9-6-11-25-46-44(57)58-29-31-19-21-34(22-20-31)48-38(53)28-47-43(56)41(30(2)3)50-37(52)18-10-7-12-26-51-39(54)23-24-40(51)55;1-2-3-6-4(5)7/h13,16-17,19-24,27,30,41H,4-12,14-15,18,25-26,28-29H2,1-3H3,(H2,45,49)(H,46,57)(H,47,56)(H,48,53)(H,50,52);2-3H2,1H3,(H3,5,6,7).
What are the key properties of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea?
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea has a molecular weight of 900.13 g/mol, XLogP of 5.93, 26 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea is sourced from PubChem (CID 145328813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).