1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea

C34H50N4O3 — CID 10099401

IUPAC1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea
SMILESCCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)NC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C34H50N4O3/c1-6-8-10-11-12-13-22-38-26(3)32(39)36(5)31(33(38)40)24-27-17-19-29(20-18-27)30-16-14-15-28(23-30)25-37(21-9-7-2)34(41)35-4/h14-20,23,26,31H,6-13,21-22,24-25H2,1-5H3,(H,35,41)/t26-,31-/m0/s1
InChIKeyKJFNVZWMMSMURV-HVNZXBJASA-N
MW562.80 g/mol
LogP6.26
Rot. Bonds15

About 1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea

1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea (PubChem CID 10099401) has the molecular formula C34H50N4O3 and a molecular weight of 562.80 g/mol. Its IUPAC name is 1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea
PubChem CID10099401
Molecular FormulaC34H50N4O3
Molecular Weight562.80 g/mol
Exact Mass562.39
IUPAC Name1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea
SMILESCCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)NC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C34H50N4O3/c1-6-8-10-11-12-13-22-38-26(3)32(39)36(5)31(33(38)40)24-27-17-19-29(20-18-27)30-16-14-15-28(23-30)25-37(21-9-7-2)34(41)35-4/h14-20,23,26,31H,6-13,21-22,24-25H2,1-5H3,(H,35,41)/t26-,31-/m0/s1
InChIKeyKJFNVZWMMSMURV-HVNZXBJASA-N
XLogP6.26
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea?
The IUPAC name of 1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea (CID 10099401) is 1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea.
What is the SMILES notation for 1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea?
The canonical SMILES for 1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea is CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)NC)c3)cc2)N(C)C(=O)[C@@H]1C.
What is the InChIKey of 1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea?
The InChIKey is KJFNVZWMMSMURV-HVNZXBJASA-N. The full InChI is InChI=1S/C34H50N4O3/c1-6-8-10-11-12-13-22-38-26(3)32(39)36(5)31(33(38)40)24-27-17-19-29(20-18-27)30-16-14-15-28(23-30)25-37(21-9-7-2)34(41)35-4/h14-20,23,26,31H,6-13,21-22,24-25H2,1-5H3,(H,35,41)/t26-,31-/m0/s1.
What are the key properties of 1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea?
1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea has a molecular weight of 562.80 g/mol, XLogP of 6.26, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea is sourced from PubChem (CID 10099401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).