dimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate

C25H45N3O6 — CID 90132286

IUPACdimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)NC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C25H45N3O6/c1-4-5-15-18-26-25(32)27-19-16-13-11-9-7-6-8-10-12-14-17-22(29)28-21(24(31)34-3)20-23(30)33-2/h7,9,21H,4-6,8,10-20H2,1-3H3,(H,28,29)(H2,26,27,32)/b9-7-
InChIKeyBOYHPNFPSDRCEU-CLFYSBASSA-N
MW483.65 g/mol
LogP3.76
Rot. Bonds20

About dimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate

dimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate (PubChem CID 90132286) has the molecular formula C25H45N3O6 and a molecular weight of 483.65 g/mol. Its IUPAC name is dimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate
PubChem CID90132286
Molecular FormulaC25H45N3O6
Molecular Weight483.65 g/mol
Exact Mass483.33
IUPAC Namedimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)NC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C25H45N3O6/c1-4-5-15-18-26-25(32)27-19-16-13-11-9-7-6-8-10-12-14-17-22(29)28-21(24(31)34-3)20-23(30)33-2/h7,9,21H,4-6,8,10-20H2,1-3H3,(H,28,29)(H2,26,27,32)/b9-7-
InChIKeyBOYHPNFPSDRCEU-CLFYSBASSA-N
XLogP3.76
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
dimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate
CID 123268141
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
[(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium
CID 142402364
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
(E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide
CID 59866760
methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
CID 126512520
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
methyl 4-(octadec-9-enoylamino)butanoate
CID 154051875
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate
CID 91139897
(2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid
CID 63307113

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate?
The IUPAC name of dimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate (CID 90132286) is dimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate.
What is the SMILES notation for dimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate?
The canonical SMILES for dimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate is CCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)NC(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate?
The InChIKey is BOYHPNFPSDRCEU-CLFYSBASSA-N. The full InChI is InChI=1S/C25H45N3O6/c1-4-5-15-18-26-25(32)27-19-16-13-11-9-7-6-8-10-12-14-17-22(29)28-21(24(31)34-3)20-23(30)33-2/h7,9,21H,4-6,8,10-20H2,1-3H3,(H,28,29)(H2,26,27,32)/b9-7-.
What are the key properties of dimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate?
dimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate has a molecular weight of 483.65 g/mol, XLogP of 3.76, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate is sourced from PubChem (CID 90132286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).