(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

C46H90N10O5 — CID 58152574

IUPAC(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
SMILESCC/C=C\CCC(=O)CCCCN(CCCN(CCCCN(CCCNC(=O)CC/C=C\CC)C(=O)[C@@H](N)CCCCN)C(=O)[C@@H](N)CCCCN)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C46H90N10O5/c1-3-5-7-9-23-39(57)24-14-18-33-55(45(60)41(51)26-12-16-30-48)37-22-38-56(46(61)42(52)27-13-17-31-49)35-20-19-34-54(44(59)40(50)25-11-15-29-47)36-21-32-53-43(58)28-10-8-6-4-2/h5-8,40-42H,3-4,9-38,47-52H2,1-2H3,(H,53,58)/b7-5-,8-6-/t40-,41-,42-/m0/s1
InChIKeyAEMWIMPGJLBHCR-KENYKGDHSA-N
MW863.29 g/mol
LogP3.75
Rot. Bonds41

About (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

(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 (PubChem CID 58152574) has the molecular formula C46H90N10O5 and a molecular weight of 863.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58152574
Molecular FormulaC46H90N10O5
Molecular Weight863.29 g/mol
Exact Mass862.71
IUPAC Name(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
SMILESCC/C=C\CCC(=O)CCCCN(CCCN(CCCCN(CCCNC(=O)CC/C=C\CC)C(=O)[C@@H](N)CCCCN)C(=O)[C@@H](N)CCCCN)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C46H90N10O5/c1-3-5-7-9-23-39(57)24-14-18-33-55(45(60)41(51)26-12-16-30-48)37-22-38-56(46(61)42(52)27-13-17-31-49)35-20-19-34-54(44(59)40(50)25-11-15-29-47)36-21-32-53-43(58)28-10-8-6-4-2/h5-8,40-42H,3-4,9-38,47-52H2,1-2H3,(H,53,58)/b7-5-,8-6-/t40-,41-,42-/m0/s1
InChIKeyAEMWIMPGJLBHCR-KENYKGDHSA-N
XLogP3.75
TPSA263.22 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds41
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.29
LogP ≤ 53.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide
CID 101359409
(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-[[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
[(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate
CID 59792958
(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
2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide
CID 23599721
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
(9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide
CID 129148822
13-amino-N-(6-aminohexyl)-6-oxotridecanamide
CID 157314658
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700
N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide
CID 129148802
(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide
CID 86696154

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C=C\CCC(=O)CCCCN(CCCN(CCCCN(CCCNC(=O)CC/C=C\CC)C(=O)[C@@H](N)CCCCN)C(=O)[C@@H](N)CCCCN)C(=O)[C@@H](N)CCCCN.
What is the InChIKey of (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?
The InChIKey is AEMWIMPGJLBHCR-KENYKGDHSA-N. The full InChI is InChI=1S/C46H90N10O5/c1-3-5-7-9-23-39(57)24-14-18-33-55(45(60)41(51)26-12-16-30-48)37-22-38-56(46(61)42(52)27-13-17-31-49)35-20-19-34-54(44(59)40(50)25-11-15-29-47)36-21-32-53-43(58)28-10-8-6-4-2/h5-8,40-42H,3-4,9-38,47-52H2,1-2H3,(H,53,58)/b7-5-,8-6-/t40-,41-,42-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 863.29 g/mol, XLogP of 3.75, 41 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58152574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).