[2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate

C20H33N5O6 — CID 121277798

IUPAC[2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate
SMILESO=C=NCCCCCCCNC(=O)COC(=O)NCCCCCCCNC(=O)N=C=O
InChIInChI=1S/C20H33N5O6/c26-16-21-11-7-3-1-4-8-12-22-18(28)15-31-20(30)24-14-10-6-2-5-9-13-23-19(29)25-17-27/h1-15H2,(H,22,28)(H,23,29)(H,24,30)
InChIKeyGKCSQNXYBAIZQV-UHFFFAOYSA-N
MW439.51 g/mol
LogP2.11
Rot. Bonds18

About [2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate

[2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate (PubChem CID 121277798) has the molecular formula C20H33N5O6 and a molecular weight of 439.51 g/mol. Its IUPAC name is [2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate.

Molecular Properties

Compound Name[2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate
PubChem CID121277798
Molecular FormulaC20H33N5O6
Molecular Weight439.51 g/mol
Exact Mass439.24
IUPAC Name[2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate
SMILESO=C=NCCCCCCCNC(=O)COC(=O)NCCCCCCCNC(=O)N=C=O
InChIInChI=1S/C20H33N5O6/c26-16-21-11-7-3-1-4-8-12-22-18(28)15-31-20(30)24-14-10-6-2-5-9-13-23-19(29)25-17-27/h1-15H2,(H,22,28)(H,23,29)(H,24,30)
InChIKeyGKCSQNXYBAIZQV-UHFFFAOYSA-N
XLogP2.11
TPSA155.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate
CID 59502567
2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate
CID 134398370
dichloromethane;1,6-diisocyanatohexane;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-methoxyethyl N-(6-isocyanatohexyl)carbamate
CID 159237363
2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate
CID 159358632
3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea
CID 59554658
[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride
CID 122129926
2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate
CID 145055399
2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 90087702
N-(4-isocyanatobutyl)-2-methylprop-2-enamide
CID 87112156
[2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate
CID 123541142
12-isocyanatododecylcarbamodithioic acid
CID 87691170

Frequently Asked Questions

What is the IUPAC name of [2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate?
The IUPAC name of [2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate (CID 121277798) is [2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate.
What is the SMILES notation for [2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate?
The canonical SMILES for [2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate is O=C=NCCCCCCCNC(=O)COC(=O)NCCCCCCCNC(=O)N=C=O.
What is the InChIKey of [2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate?
The InChIKey is GKCSQNXYBAIZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O6/c26-16-21-11-7-3-1-4-8-12-22-18(28)15-31-20(30)24-14-10-6-2-5-9-13-23-19(29)25-17-27/h1-15H2,(H,22,28)(H,23,29)(H,24,30).
What are the key properties of [2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate?
[2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate has a molecular weight of 439.51 g/mol, XLogP of 2.11, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate is sourced from PubChem (CID 121277798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).