(Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide

C53H103N9O5 — CID 58152588

IUPAC(Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide
SMILESCC/C=C\CCC(=O)NCCCCN(CCCNC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CN(CCCCC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C53H103N9O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-36-51(65)59-40-31-45-62(44-29-27-39-58-50(64)35-20-8-6-4-2)52(66)46-61(42-28-24-34-49(63)47(56)32-22-25-37-54)43-30-41-60-53(67)48(57)33-23-26-38-55/h6,8,13-14,47-48H,3-5,7,9-12,15-46,54-57H2,1-2H3,(H,58,64)(H,59,65)(H,60,67)/b8-6-,14-13-/t47-,48-/m0/s1
InChIKeySXVQDOBPNXBMAQ-ZSNOGGKVSA-N
MW946.46 g/mol
LogP7.46
Rot. Bonds49

About (Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide

(Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide (PubChem CID 58152588) has the molecular formula C53H103N9O5 and a molecular weight of 946.46 g/mol. Its IUPAC name is (Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide
PubChem CID58152588
Molecular FormulaC53H103N9O5
Molecular Weight946.46 g/mol
Exact Mass945.81
IUPAC Name(Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide
SMILESCC/C=C\CCC(=O)NCCCCN(CCCNC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CN(CCCCC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C53H103N9O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-36-51(65)59-40-31-45-62(44-29-27-39-58-50(64)35-20-8-6-4-2)52(66)46-61(42-28-24-34-49(63)47(56)32-22-25-37-54)43-30-41-60-53(67)48(57)33-23-26-38-55/h6,8,13-14,47-48H,3-5,7,9-12,15-46,54-57H2,1-2H3,(H,58,64)(H,59,65)(H,60,67)/b8-6-,14-13-/t47-,48-/m0/s1
InChIKeySXVQDOBPNXBMAQ-ZSNOGGKVSA-N
XLogP7.46
TPSA232.00 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds49
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.46
LogP ≤ 57.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide with MolForge

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Related Compounds

(Z)-N-[4-[[2-[bis[3-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide;pentahydrochloride
CID 161365529
(9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide
CID 129148822
(Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide
CID 101359409
N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide
CID 129148802
(Z)-N-[3-[[(2S)-2,5-diaminopentanoyl]amino]propyl]-N-[4-[3-[3-[[(2S)-2,5-diaminopentanoyl]amino]propyl-[(Z)-hept-4-enoyl]amino]propyl-[(Z)-hept-4-enoyl]amino]butyl]hept-4-enamide;tetrahydrochloride
CID 160538411
(Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[[(2S)-2,6-diaminohexanoyl]-[(Z)-5-oxoundec-8-enyl]amino]propyl]amino]butyl]amino]propyl]hept-4-enamide
CID 58152574
(Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide
CID 101145413
N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane
CID 160701785
N-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide
CID 90818298
(Z)-N-(4-aminobutyl)pentadec-9-enamide
CID 171117158
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide (CID 58152588) is (Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide is CC/C=C\CCC(=O)NCCCCN(CCCNC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CN(CCCCC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@@H](N)CCCCN.
What is the InChIKey of (Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide?
The InChIKey is SXVQDOBPNXBMAQ-ZSNOGGKVSA-N. The full InChI is InChI=1S/C53H103N9O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-36-51(65)59-40-31-45-62(44-29-27-39-58-50(64)35-20-8-6-4-2)52(66)46-61(42-28-24-34-49(63)47(56)32-22-25-37-54)43-30-41-60-53(67)48(57)33-23-26-38-55/h6,8,13-14,47-48H,3-5,7,9-12,15-46,54-57H2,1-2H3,(H,58,64)(H,59,65)(H,60,67)/b8-6-,14-13-/t47-,48-/m0/s1.
What are the key properties of (Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide?
(Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide has a molecular weight of 946.46 g/mol, XLogP of 7.46, 49 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide is sourced from PubChem (CID 58152588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).