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

C34H49N3O4 — CID 10030777

IUPACmethyl N-butyl-N-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]carbamate
SMILESCCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)OC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C34H49N3O4/c1-6-8-10-11-12-13-22-37-26(3)32(38)35(4)31(33(37)39)24-27-17-19-29(20-18-27)30-16-14-15-28(23-30)25-36(21-9-7-2)34(40)41-5/h14-20,23,26,31H,6-13,21-22,24-25H2,1-5H3/t26-,31-/m0/s1
InChIKeyIZDKWWJWMFHPAE-HVNZXBJASA-N
MW563.78 g/mol
LogP6.68
Rot. Bonds15

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

methyl N-butyl-N-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]carbamate (PubChem CID 10030777) has the molecular formula C34H49N3O4 and a molecular weight of 563.78 g/mol. Its IUPAC name is methyl N-butyl-N-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-butyl-N-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]carbamate
PubChem CID10030777
Molecular FormulaC34H49N3O4
Molecular Weight563.78 g/mol
Exact Mass563.37
IUPAC Namemethyl N-butyl-N-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]carbamate
SMILESCCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)OC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C34H49N3O4/c1-6-8-10-11-12-13-22-37-26(3)32(38)35(4)31(33(37)39)24-27-17-19-29(20-18-27)30-16-14-15-28(23-30)25-36(21-9-7-2)34(40)41-5/h14-20,23,26,31H,6-13,21-22,24-25H2,1-5H3/t26-,31-/m0/s1
InChIKeyIZDKWWJWMFHPAE-HVNZXBJASA-N
XLogP6.68
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-butyl-N-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-butyl-N-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]carbamate (CID 10030777) is methyl N-butyl-N-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-butyl-N-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-butyl-N-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]carbamate is CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)OC)c3)cc2)N(C)C(=O)[C@@H]1C.
What is the InChIKey of methyl N-butyl-N-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is IZDKWWJWMFHPAE-HVNZXBJASA-N. The full InChI is InChI=1S/C34H49N3O4/c1-6-8-10-11-12-13-22-37-26(3)32(38)35(4)31(33(37)39)24-27-17-19-29(20-18-27)30-16-14-15-28(23-30)25-36(21-9-7-2)34(40)41-5/h14-20,23,26,31H,6-13,21-22,24-25H2,1-5H3/t26-,31-/m0/s1.
What are the key properties of methyl N-butyl-N-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]carbamate?
methyl N-butyl-N-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 563.78 g/mol, XLogP of 6.68, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-butyl-N-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 10030777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).