6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea

C65H99F3N12O9 — CID 144716685

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea
SMILESCC.CC(C)C(C)NC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)CN(CC(C)C)C(=O)N(CCCNC(=O)OCc1ccc(NC(=O)CNC=O)cc1)C(c1nc(-c2cc(F)cc(F)c2)nn1Cc1ccccc1)C(C)(C)C.CCCNC(N)=O.CF
InChIInChI=1S/C43H56F2N8O5.C15H24N2O3.C4H10N2O.C2H6.CH3F/c1-29(2)24-51(25-30(3)4)42(57)52(19-11-18-47-41(56)58-27-32-14-16-36(17-15-32)48-37(55)23-46-28-54)38(43(5,6)7)40-49-39(33-20-34(44)22-35(45)21-33)50-53(40)26-31-12-9-8-10-13-31;1-11(2)12(3)16-13(18)7-5-4-6-10-17-14(19)8-9-15(17)20;1-2-3-6-4(5)7;2*1-2/h8-10,12-17,20-22,28-30,38H,11,18-19,23-27H2,1-7H3,(H,46,54)(H,47,56)(H,48,55);8-9,11-12H,4-7,10H2,1-3H3,(H,16,18);2-3H2,1H3,(H3,5,6,7);1-2H3;1H3
InChIKeyDHKKQUSYHHBEMW-UHFFFAOYSA-N
MW1249.58 g/mol
LogP10.70
Rot. Bonds29

About 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea

6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea (PubChem CID 144716685) has the molecular formula C65H99F3N12O9 and a molecular weight of 1249.58 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea
PubChem CID144716685
Molecular FormulaC65H99F3N12O9
Molecular Weight1249.58 g/mol
Exact Mass1248.76
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea
SMILESCC.CC(C)C(C)NC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)CN(CC(C)C)C(=O)N(CCCNC(=O)OCc1ccc(NC(=O)CNC=O)cc1)C(c1nc(-c2cc(F)cc(F)c2)nn1Cc1ccccc1)C(C)(C)C.CCCNC(N)=O.CF
InChIInChI=1S/C43H56F2N8O5.C15H24N2O3.C4H10N2O.C2H6.CH3F/c1-29(2)24-51(25-30(3)4)42(57)52(19-11-18-47-41(56)58-27-32-14-16-36(17-15-32)48-37(55)23-46-28-54)38(43(5,6)7)40-49-39(33-20-34(44)22-35(45)21-33)50-53(40)26-31-12-9-8-10-13-31;1-11(2)12(3)16-13(18)7-5-4-6-10-17-14(19)8-9-15(17)20;1-2-3-6-4(5)7;2*1-2/h8-10,12-17,20-22,28-30,38H,11,18-19,23-27H2,1-7H3,(H,46,54)(H,47,56)(H,48,55);8-9,11-12H,4-7,10H2,1-3H3,(H,16,18);2-3H2,1H3,(H3,5,6,7);1-2H3;1H3
InChIKeyDHKKQUSYHHBEMW-UHFFFAOYSA-N
XLogP10.70
TPSA272.39 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001249.58
LogP ≤ 510.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea with MolForge

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Related Compounds

6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea
CID 144713686
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate
CID 157272239
4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate
CID 123263054
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-[[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
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate
CID 123743192
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]-4-methyl-N-(3-methylbutan-2-yl)pentanamide;ethane;2-[[2-[(2-formamidoacetyl)-propylamino]acetyl]amino]acetic acid;propylurea
CID 145155013
[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
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate
CID 131981580
[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
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate
CID 144716195

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea (CID 144716685) is 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea is CC.CC(C)C(C)NC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)CN(CC(C)C)C(=O)N(CCCNC(=O)OCc1ccc(NC(=O)CNC=O)cc1)C(c1nc(-c2cc(F)cc(F)c2)nn1Cc1ccccc1)C(C)(C)C.CCCNC(N)=O.CF.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea?
The InChIKey is DHKKQUSYHHBEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56F2N8O5.C15H24N2O3.C4H10N2O.C2H6.CH3F/c1-29(2)24-51(25-30(3)4)42(57)52(19-11-18-47-41(56)58-27-32-14-16-36(17-15-32)48-37(55)23-46-28-54)38(43(5,6)7)40-49-39(33-20-34(44)22-35(45)21-33)50-53(40)26-31-12-9-8-10-13-31;1-11(2)12(3)16-13(18)7-5-4-6-10-17-14(19)8-9-15(17)20;1-2-3-6-4(5)7;2*1-2/h8-10,12-17,20-22,28-30,38H,11,18-19,23-27H2,1-7H3,(H,46,54)(H,47,56)(H,48,55);8-9,11-12H,4-7,10H2,1-3H3,(H,16,18);2-3H2,1H3,(H3,5,6,7);1-2H3;1H3.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea?
6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea has a molecular weight of 1249.58 g/mol, XLogP of 10.70, 29 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;ethane;fluoromethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl N-[3-[[1-[2-benzyl-5-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[bis(2-methylpropyl)carbamoyl]amino]propyl]carbamate;propylurea is sourced from PubChem (CID 144716685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).