[2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate

C26H49N3O3 — CID 87580175

IUPAC[2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate
SMILES[H]/N=C(\N)N(C)CC(=O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C26H49N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(30)32-25(31)23-29(2)26(27)28/h10-11H,3-9,12-23H2,1-2H3,(H3,27,28)/b11-10-
InChIKeyRQPRTCUEMPRFCT-KHPPLWFESA-N
MW451.70 g/mol
LogP6.48
Rot. Bonds21

About [2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate

[2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate (PubChem CID 87580175) has the molecular formula C26H49N3O3 and a molecular weight of 451.70 g/mol. Its IUPAC name is [2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate.

Molecular Properties

Compound Name[2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate
PubChem CID87580175
Molecular FormulaC26H49N3O3
Molecular Weight451.70 g/mol
Exact Mass451.38
IUPAC Name[2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate
SMILES[H]/N=C(\N)N(C)CC(=O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C26H49N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(30)32-25(31)23-29(2)26(27)28/h10-11H,3-9,12-23H2,1-2H3,(H3,27,28)/b11-10-
InChIKeyRQPRTCUEMPRFCT-KHPPLWFESA-N
XLogP6.48
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride
CID 174417342
2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate
CID 42643653
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
10-hydroxydecanoyl octadec-9-enoate
CID 154118243

Frequently Asked Questions

What is the IUPAC name of [2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate?
The IUPAC name of [2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate (CID 87580175) is [2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate.
What is the SMILES notation for [2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate?
The canonical SMILES for [2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate is [H]/N=C(\N)N(C)CC(=O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate?
The InChIKey is RQPRTCUEMPRFCT-KHPPLWFESA-N. The full InChI is InChI=1S/C26H49N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(30)32-25(31)23-29(2)26(27)28/h10-11H,3-9,12-23H2,1-2H3,(H3,27,28)/b11-10-.
What are the key properties of [2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate?
[2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate has a molecular weight of 451.70 g/mol, XLogP of 6.48, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate is sourced from PubChem (CID 87580175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).