tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate

C25H41N5O12 — CID 90196799

IUPACtert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C25H41N5O12/c1-25(2,3)42-24(36)29-41-18-21(33)28-8-11-38-13-15-40-17-20(32)27-7-10-37-12-14-39-16-19(31)26-6-9-30-22(34)4-5-23(30)35/h4-5H,6-18H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)(H,29,36)
InChIKeyYEXIFWGQHRCEAB-UHFFFAOYSA-N
MW603.63 g/mol
LogP-2.22
Rot. Bonds22

About tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate

tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate (PubChem CID 90196799) has the molecular formula C25H41N5O12 and a molecular weight of 603.63 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
PubChem CID90196799
Molecular FormulaC25H41N5O12
Molecular Weight603.63 g/mol
Exact Mass603.28
IUPAC Nametert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C25H41N5O12/c1-25(2,3)42-24(36)29-41-18-21(33)28-8-11-38-13-15-40-17-20(32)27-7-10-37-12-14-39-16-19(31)26-6-9-30-22(34)4-5-23(30)35/h4-5H,6-18H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)(H,29,36)
InChIKeyYEXIFWGQHRCEAB-UHFFFAOYSA-N
XLogP-2.22
TPSA209.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.63
LogP ≤ 5-2.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate (CID 90196799) is tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate is CC(C)(C)OC(=O)NOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate?
The InChIKey is YEXIFWGQHRCEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O12/c1-25(2,3)42-24(36)29-41-18-21(33)28-8-11-38-13-15-40-17-20(32)27-7-10-37-12-14-39-16-19(31)26-6-9-30-22(34)4-5-23(30)35/h4-5H,6-18H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)(H,29,36).
What are the key properties of tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate?
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate has a molecular weight of 603.63 g/mol, XLogP of -2.22, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate is sourced from PubChem (CID 90196799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).