N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide;4-hydroxy-2,2-dimethyl-N-[3-(4-methyl-3-propan-2-yl-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl)-3-oxopropyl]butanamide;propylurea

C58H88N10O8 — CID 178093757

About N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide;4-hydroxy-2,2-dimethyl-N-[3-(4-methyl-3-propan-2-yl-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl)-3-oxopropyl]butanamide;propylurea

N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide;4-hydroxy-2,2-dimethyl-N-[3-(4-methyl-3-propan-2-yl-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl)-3-oxopropyl]butanamide;propylurea (PubChem CID 178093757) has the molecular formula C58H88N10O8 and a molecular weight of 1053.40 g/mol. Its IUPAC name is N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide;4-hydroxy-2,2-dimethyl-N-[3-(4-methyl-3-propan-2-yl-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl)-3-oxopropyl]butanamide;propylurea.

Molecular Properties

• Compound Name: N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide;4-hydroxy-2,2-dimethyl-N-[3-(4-methyl-3-propan-2-yl-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl)-3-oxopropyl]butanamide;propylurea
• PubChem CID: 178093757
• Molecular Formula: C58H88N10O8
• Molecular Weight: 1053.40 g/mol
• Exact Mass: 1052.68
• IUPAC Name: N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide;4-hydroxy-2,2-dimethyl-N-[3-(4-methyl-3-propan-2-yl-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl)-3-oxopropyl]butanamide;propylurea
• SMILES: CC(C)n1c2c(n1C)-c1ccccc1N(C(=O)CCNC(=O)C(C)(C)CCO)Cc1ccccc1-2.CCCNC(N)=O.CCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCCC(=O)N(C)CCC(C)C)C(C)C)cc1
• InChI: InChI=1S/C28H36N4O3.C26H42N4O4.C4H10N2O/c1-19(2)32-26-21-11-7-6-10-20(21)18-31(23-13-9-8-12-22(23)25(26)30(32)5)24(34)14-16-29-27(35)28(3,4)15-17-33;1-7-20-11-13-21(14-12-20)28-23(32)17-27-26(34)25(19(4)5)29-22(31)9-8-10-24(33)30(6)16-15-18(2)3;1-2-3-6-4(5)7/h6-13,19,33H,14-18H2,1-5H3,(H,29,35);11-14,18-19,25H,7-10,15-17H2,1-6H3,(H,27,34)(H,28,32)(H,29,31);2-3H2,1H3,(H3,5,6,7)
• InChIKey: DYEMBNYQGHHQHP-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 242.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.40
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide;4-hydroxy-2,2-dimethyl-N-[3-(4-methyl-3-propan-2-yl-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl)-3-oxopropyl]butanamide;propylurea?

The IUPAC name of N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide;4-hydroxy-2,2-dimethyl-N-[3-(4-methyl-3-propan-2-yl-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl)-3-oxopropyl]butanamide;propylurea (CID 178093757) is N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide;4-hydroxy-2,2-dimethyl-N-[3-(4-methyl-3-propan-2-yl-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl)-3-oxopropyl]butanamide;propylurea.

What is the SMILES notation for N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide;4-hydroxy-2,2-dimethyl-N-[3-(4-methyl-3-propan-2-yl-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl)-3-oxopropyl]butanamide;propylurea?

The canonical SMILES for N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide;4-hydroxy-2,2-dimethyl-N-[3-(4-methyl-3-propan-2-yl-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl)-3-oxopropyl]butanamide;propylurea is CC(C)n1c2c(n1C)-c1ccccc1N(C(=O)CCNC(=O)C(C)(C)CCO)Cc1ccccc1-2.CCCNC(N)=O.CCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCCC(=O)N(C)CCC(C)C)C(C)C)cc1.

What is the InChIKey of N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide;4-hydroxy-2,2-dimethyl-N-[3-(4-methyl-3-propan-2-yl-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl)-3-oxopropyl]butanamide;propylurea?

The InChIKey is DYEMBNYQGHHQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3.C26H42N4O4.C4H10N2O/c1-19(2)32-26-21-11-7-6-10-20(21)18-31(23-13-9-8-12-22(23)25(26)30(32)5)24(34)14-16-29-27(35)28(3,4)15-17-33;1-7-20-11-13-21(14-12-20)28-23(32)17-27-26(34)25(19(4)5)29-22(31)9-8-10-24(33)30(6)16-15-18(2)3;1-2-3-6-4(5)7/h6-13,19,33H,14-18H2,1-5H3,(H,29,35);11-14,18-19,25H,7-10,15-17H2,1-6H3,(H,27,34)(H,28,32)(H,29,31);2-3H2,1H3,(H3,5,6,7).

What are the key properties of N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide;4-hydroxy-2,2-dimethyl-N-[3-(4-methyl-3-propan-2-yl-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl)-3-oxopropyl]butanamide;propylurea?

N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide;4-hydroxy-2,2-dimethyl-N-[3-(4-methyl-3-propan-2-yl-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl)-3-oxopropyl]butanamide;propylurea has a molecular weight of 1053.40 g/mol, XLogP of 7.69, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide;4-hydroxy-2,2-dimethyl-N-[3-(4-methyl-3-propan-2-yl-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl)-3-oxopropyl]butanamide;propylurea is sourced from PubChem (CID 178093757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).