(Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide

C49H95N5O3 — CID 11556967

IUPAC(Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCCN(CCCNC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)[C@H](N)CCCCN
InChIInChI=1S/C49H95N5O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-47(55)52-42-35-36-44-54(49(57)46(51)38-33-34-41-50)45-37-43-53-48(56)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,46H,3-16,21-45,50-51H2,1-2H3,(H,52,55)(H,53,56)/b19-17-,20-18-/t46-/m1/s1
InChIKeyYOTIVADFQXUFKC-INSDLJCRSA-N
MW802.33 g/mol
LogP11.75
Rot. Bonds44

About (Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide

(Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide (PubChem CID 11556967) has the molecular formula C49H95N5O3 and a molecular weight of 802.33 g/mol. Its IUPAC name is (Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide
PubChem CID11556967
Molecular FormulaC49H95N5O3
Molecular Weight802.33 g/mol
Exact Mass801.74
IUPAC Name(Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCCN(CCCNC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)[C@H](N)CCCCN
InChIInChI=1S/C49H95N5O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-47(55)52-42-35-36-44-54(49(57)46(51)38-33-34-41-50)45-37-43-53-48(56)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,46H,3-16,21-45,50-51H2,1-2H3,(H,52,55)(H,53,56)/b19-17-,20-18-/t46-/m1/s1
InChIKeyYOTIVADFQXUFKC-INSDLJCRSA-N
XLogP11.75
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.33
LogP ≤ 511.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide (CID 11556967) is (Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCN(CCCNC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)[C@H](N)CCCCN.
What is the InChIKey of (Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide?
The InChIKey is YOTIVADFQXUFKC-INSDLJCRSA-N. The full InChI is InChI=1S/C49H95N5O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-47(55)52-42-35-36-44-54(49(57)46(51)38-33-34-41-50)45-37-43-53-48(56)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,46H,3-16,21-45,50-51H2,1-2H3,(H,52,55)(H,53,56)/b19-17-,20-18-/t46-/m1/s1.
What are the key properties of (Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide?
(Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide has a molecular weight of 802.33 g/mol, XLogP of 11.75, 44 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[[(2R)-2,6-diaminohexanoyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide is sourced from PubChem (CID 11556967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).