2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane

C30H43N7O12 — CID 159484144

IUPAC2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane
SMILESC.O=C(NCCCCCN1C(=O)C=CC1=O)OCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)NCCCCCN2C(=O)C=CC2=O)c1=O
InChIInChI=1S/C29H39N7O12.CH4/c37-18-15-34-27(44)35(16-19-47-25(42)30-11-3-1-5-13-32-21(38)7-8-22(32)39)29(46)36(28(34)45)17-20-48-26(43)31-12-4-2-6-14-33-23(40)9-10-24(33)41;/h7-10,37H,1-6,11-20H2,(H,30,42)(H,31,43);1H4
InChIKeyLXJHLJNFIOBNKC-UHFFFAOYSA-N
MW693.71 g/mol
LogP-1.56
Rot. Bonds20

About 2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane

2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane (PubChem CID 159484144) has the molecular formula C30H43N7O12 and a molecular weight of 693.71 g/mol. Its IUPAC name is 2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane.

Molecular Properties

Compound Name2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane
PubChem CID159484144
Molecular FormulaC30H43N7O12
Molecular Weight693.71 g/mol
Exact Mass693.30
IUPAC Name2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane
SMILESC.O=C(NCCCCCN1C(=O)C=CC1=O)OCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)NCCCCCN2C(=O)C=CC2=O)c1=O
InChIInChI=1S/C29H39N7O12.CH4/c37-18-15-34-27(44)35(16-19-47-25(42)30-11-3-1-5-13-32-21(38)7-8-22(32)39)29(46)36(28(34)45)17-20-48-26(43)31-12-4-2-6-14-33-23(40)9-10-24(33)41;/h7-10,37H,1-6,11-20H2,(H,30,42)(H,31,43);1H4
InChIKeyLXJHLJNFIOBNKC-UHFFFAOYSA-N
XLogP-1.56
TPSA237.65 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.71
LogP ≤ 5-1.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane with MolForge

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Related Compounds

2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
CID 58986528
2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 58986530
[diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
CID 145219096
amino-dichloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium
CID 139293013
2-[2,4,6-trioxo-3,5-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl N-(3-trimethoxysilylpropyl)carbamate
CID 59824458
6-(2,5-dioxopyrrol-1-yl)hexylcarbamic acid
CID 90457556
acetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium
CID 134402316
1-(10-hydroxydecyl)pyrrole-2,5-dione
CID 68660027
2-[3,5-bis[2-(2-ethoxyethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-(2-ethoxyethyl)carbamate
CID 59245405
2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2,4,6-trioxo-3,5-bis[6-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 102032461
2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate
CID 58984201
2-(2,5-dioxopyrrol-1-yl)ethyl 6-hydroxyhexanoate
CID 122577668

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane?
The IUPAC name of 2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane (CID 159484144) is 2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane.
What is the SMILES notation for 2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane?
The canonical SMILES for 2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane is C.O=C(NCCCCCN1C(=O)C=CC1=O)OCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)NCCCCCN2C(=O)C=CC2=O)c1=O.
What is the InChIKey of 2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane?
The InChIKey is LXJHLJNFIOBNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O12.CH4/c37-18-15-34-27(44)35(16-19-47-25(42)30-11-3-1-5-13-32-21(38)7-8-22(32)39)29(46)36(28(34)45)17-20-48-26(43)31-12-4-2-6-14-33-23(40)9-10-24(33)41;/h7-10,37H,1-6,11-20H2,(H,30,42)(H,31,43);1H4.
What are the key properties of 2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane?
2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane has a molecular weight of 693.71 g/mol, XLogP of -1.56, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane is sourced from PubChem (CID 159484144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).