ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate

C18H30N4O5 — CID 166678358

IUPACethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate
SMILESC#CCCCC(=O)NCC(=O)NCC(=O)NC(CCCCN)C(=O)OCC
InChIInChI=1S/C18H30N4O5/c1-3-5-6-10-15(23)20-12-16(24)21-13-17(25)22-14(9-7-8-11-19)18(26)27-4-2/h1,14H,4-13,19H2,2H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyGRXFARJEKGDHTP-UHFFFAOYSA-N
MW382.46 g/mol
LogP-0.80
Rot. Bonds14

About ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate

ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate (PubChem CID 166678358) has the molecular formula C18H30N4O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate
PubChem CID166678358
Molecular FormulaC18H30N4O5
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Nameethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate
SMILESC#CCCCC(=O)NCC(=O)NCC(=O)NC(CCCCN)C(=O)OCC
InChIInChI=1S/C18H30N4O5/c1-3-5-6-10-15(23)20-12-16(24)21-13-17(25)22-14(9-7-8-11-19)18(26)27-4-2/h1,14H,4-13,19H2,2H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyGRXFARJEKGDHTP-UHFFFAOYSA-N
XLogP-0.80
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate with MolForge

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Related Compounds

ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate
CID 146283387
ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate
CID 156882157
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
ethyl 6-amino-2-(ethoxycarbonylamino)hexanoate
CID 139792827
(2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide
CID 177028623
[3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate
CID 166479079
propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate
CID 20606573
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
ethyl (2S)-6-amino-2-formamidohexanoate
CID 57231978

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate?
The IUPAC name of ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate (CID 166678358) is ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate.
What is the SMILES notation for ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate?
The canonical SMILES for ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate is C#CCCCC(=O)NCC(=O)NCC(=O)NC(CCCCN)C(=O)OCC.
What is the InChIKey of ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate?
The InChIKey is GRXFARJEKGDHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O5/c1-3-5-6-10-15(23)20-12-16(24)21-13-17(25)22-14(9-7-8-11-19)18(26)27-4-2/h1,14H,4-13,19H2,2H3,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate?
ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate has a molecular weight of 382.46 g/mol, XLogP of -0.80, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 166678358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).