methyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate

C18H31N3O7 — CID 177307402

IUPACmethyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate
SMILESC#CCCCC(=O)NCCOCCOCCOCC(=O)NCCNC(=O)OC
InChIInChI=1S/C18H31N3O7/c1-3-4-5-6-16(22)20-9-10-26-11-12-27-13-14-28-15-17(23)19-7-8-21-18(24)25-2/h1H,4-15H2,2H3,(H,19,23)(H,20,22)(H,21,24)
InChIKeyZSXUYZLDTFUMQZ-UHFFFAOYSA-N
MW401.46 g/mol
LogP-0.57
Rot. Bonds17

About methyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate

methyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate (PubChem CID 177307402) has the molecular formula C18H31N3O7 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate
PubChem CID177307402
Molecular FormulaC18H31N3O7
Molecular Weight401.46 g/mol
Exact Mass401.22
IUPAC Namemethyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate
SMILESC#CCCCC(=O)NCCOCCOCCOCC(=O)NCCNC(=O)OC
InChIInChI=1S/C18H31N3O7/c1-3-4-5-6-16(22)20-9-10-26-11-12-27-13-14-28-15-17(23)19-7-8-21-18(24)25-2/h1H,4-15H2,2H3,(H,19,23)(H,20,22)(H,21,24)
InChIKeyZSXUYZLDTFUMQZ-UHFFFAOYSA-N
XLogP-0.57
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-(hex-5-ynoylamino)ethyl]carbamate
CID 177307404
2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethyl N-hydrazinylcarbamate
CID 123413262
methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate
CID 123603019
2-(2-methoxyethoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]acetamide
CID 175629817
methyl N-hex-5-ynylcarbamate
CID 103758218
tert-butyl N-[2-[2-(2-but-3-ynoxyethoxy)ethoxy]ethyl]carbamate
CID 146336566
N-but-3-ynylhex-5-ynamide
CID 10630847
N-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]heptanamide
CID 89417865
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166851289
N-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]butanamide
CID 89176712
N-[2-[2-(3-methylbutoxy)ethoxy]ethyl]pent-4-ynamide
CID 176933394
5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130440881

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate?
The IUPAC name of methyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate (CID 177307402) is methyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate is C#CCCCC(=O)NCCOCCOCCOCC(=O)NCCNC(=O)OC.
What is the InChIKey of methyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate?
The InChIKey is ZSXUYZLDTFUMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O7/c1-3-4-5-6-16(22)20-9-10-26-11-12-27-13-14-28-15-17(23)19-7-8-21-18(24)25-2/h1H,4-15H2,2H3,(H,19,23)(H,20,22)(H,21,24).
What are the key properties of methyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate?
methyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate has a molecular weight of 401.46 g/mol, XLogP of -0.57, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 177307402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).