(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

C44H87Cl4N9O5 — CID 160538411

IUPAC(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
SMILESCC/C=C\CCC(=O)N(CCCCN(CCCN(CCCNC(=O)[C@@H](N)CCCN)C(=O)CC/C=C\CC)C(=O)CC/C=C\CC)CCCNC(=O)[C@@H](N)CCCN.Cl.Cl.Cl.Cl
InChIInChI=1S/C44H83N9O5.4ClH/c1-4-7-10-13-25-40(54)51(34-20-30-49-43(57)38(47)23-18-28-45)32-16-17-33-52(41(55)26-14-11-8-5-2)36-22-37-53(42(56)27-15-12-9-6-3)35-21-31-50-44(58)39(48)24-19-29-46;;;;/h7-12,38-39H,4-6,13-37,45-48H2,1-3H3,(H,49,57)(H,50,58);4*1H/b10-7-,11-8-,12-9-;;;;/t38-,39-;;;;/m0..../s1
InChIKeyVSZKVZDMCLHKDM-HKNPZKMQSA-N
MW964.05 g/mol
LogP5.71
Rot. Bonds37

About (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

(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 (PubChem CID 160538411) has the molecular formula C44H87Cl4N9O5 and a molecular weight of 964.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160538411
Molecular FormulaC44H87Cl4N9O5
Molecular Weight964.05 g/mol
Exact Mass961.56
IUPAC Name(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
SMILESCC/C=C\CCC(=O)N(CCCCN(CCCN(CCCNC(=O)[C@@H](N)CCCN)C(=O)CC/C=C\CC)C(=O)CC/C=C\CC)CCCNC(=O)[C@@H](N)CCCN.Cl.Cl.Cl.Cl
InChIInChI=1S/C44H83N9O5.4ClH/c1-4-7-10-13-25-40(54)51(34-20-30-49-43(57)38(47)23-18-28-45)32-16-17-33-52(41(55)26-14-11-8-5-2)36-22-37-53(42(56)27-15-12-9-6-3)35-21-31-50-44(58)39(48)24-19-29-46;;;;/h7-12,38-39H,4-6,13-37,45-48H2,1-3H3,(H,49,57)(H,50,58);4*1H/b10-7-,11-8-,12-9-;;;;/t38-,39-;;;;/m0..../s1
InChIKeyVSZKVZDMCLHKDM-HKNPZKMQSA-N
XLogP5.71
TPSA223.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.05
LogP ≤ 55.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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)-2,5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C=C\CCC(=O)N(CCCCN(CCCN(CCCNC(=O)[C@@H](N)CCCN)C(=O)CC/C=C\CC)C(=O)CC/C=C\CC)CCCNC(=O)[C@@H](N)CCCN.Cl.Cl.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is VSZKVZDMCLHKDM-HKNPZKMQSA-N. The full InChI is InChI=1S/C44H83N9O5.4ClH/c1-4-7-10-13-25-40(54)51(34-20-30-49-43(57)38(47)23-18-28-45)32-16-17-33-52(41(55)26-14-11-8-5-2)36-22-37-53(42(56)27-15-12-9-6-3)35-21-31-50-44(58)39(48)24-19-29-46;;;;/h7-12,38-39H,4-6,13-37,45-48H2,1-3H3,(H,49,57)(H,50,58);4*1H/b10-7-,11-8-,12-9-;;;;/t38-,39-;;;;/m0..../s1.
What are the key properties of (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?
(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 has a molecular weight of 964.05 g/mol, XLogP of 5.71, 37 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160538411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).