(5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione

C36H73N7O3 — CID 175946141

IUPAC(5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione
SMILESNCCCCCCCC/C=C\CCCCCCCC(C(=O)[C@@H](N)CCCCN)(C(=O)[C@@H](N)CCCCN)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C36H73N7O3/c37-26-18-13-11-9-7-5-3-1-2-4-6-8-10-12-17-25-36(33(44)30(41)22-14-19-27-38,34(45)31(42)23-15-20-28-39)35(46)32(43)24-16-21-29-40/h1-2,30-32H,3-29,37-43H2/b2-1-/t30-,31-,32-/m0/s1
InChIKeyCESRYGAODDPMMR-SAOFNNDBSA-N
MW652.03 g/mol
LogP4.03
Rot. Bonds34

About (5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione

(5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione (PubChem CID 175946141) has the molecular formula C36H73N7O3 and a molecular weight of 652.03 g/mol. Its IUPAC name is (5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione.

Molecular Properties

Compound Name(5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione
PubChem CID175946141
Molecular FormulaC36H73N7O3
Molecular Weight652.03 g/mol
Exact Mass651.58
IUPAC Name(5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione
SMILESNCCCCCCCC/C=C\CCCCCCCC(C(=O)[C@@H](N)CCCCN)(C(=O)[C@@H](N)CCCCN)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C36H73N7O3/c37-26-18-13-11-9-7-5-3-1-2-4-6-8-10-12-17-25-36(33(44)30(41)22-14-19-27-38,34(45)31(42)23-15-20-28-39)35(46)32(43)24-16-21-29-40/h1-2,30-32H,3-29,37-43H2/b2-1-/t30-,31-,32-/m0/s1
InChIKeyCESRYGAODDPMMR-SAOFNNDBSA-N
XLogP4.03
TPSA233.35 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.03
LogP ≤ 54.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione with MolForge

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Related Compounds

tetradec-7-ene-1,14-diamine
CID 91430908
2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide
CID 23599721
4,4,6,10-tetraaminodecan-5-one
CID 126506063
2,13-diaminotridecanoic acid
CID 141414897
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
(5S)-5,9-diamino-3,3-dimethylnonan-4-one
CID 166782124
2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate
CID 142693444
(Z)-20-methylhenicos-9-en-1-amine
CID 139899132
22-methyltricos-13-en-1-amine
CID 172998015
3-[(Z)-17-aminoheptadec-8-enyl]pentane-1,5-diol
CID 86739701
(Z)-2-aminooctadec-9-enamide
CID 56663673
4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one
CID 139474804

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione?
The IUPAC name of (5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione (CID 175946141) is (5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione.
What is the SMILES notation for (5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione?
The canonical SMILES for (5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione is NCCCCCCCC/C=C\CCCCCCCC(C(=O)[C@@H](N)CCCCN)(C(=O)[C@@H](N)CCCCN)C(=O)[C@@H](N)CCCCN.
What is the InChIKey of (5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione?
The InChIKey is CESRYGAODDPMMR-SAOFNNDBSA-N. The full InChI is InChI=1S/C36H73N7O3/c37-26-18-13-11-9-7-5-3-1-2-4-6-8-10-12-17-25-36(33(44)30(41)22-14-19-27-38,34(45)31(42)23-15-20-28-39)35(46)32(43)24-16-21-29-40/h1-2,30-32H,3-29,37-43H2/b2-1-/t30-,31-,32-/m0/s1.
What are the key properties of (5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione?
(5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione has a molecular weight of 652.03 g/mol, XLogP of 4.03, 34 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione is sourced from PubChem (CID 175946141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).