18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane

C35H72N3O7PS3 — CID 143864311

About 18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane

18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane (PubChem CID 143864311) has the molecular formula C35H72N3O7PS3 and a molecular weight of 774.15 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane.

Molecular Properties

• Compound Name: 18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane
• PubChem CID: 143864311
• Molecular Formula: C35H72N3O7PS3
• Molecular Weight: 774.15 g/mol
• Exact Mass: 773.43
• IUPAC Name: 18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane
• SMILES: CC.CSC.CSSC.O=CC(CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NP
• InChI: InChI=1S/C29H54N3O7P.C2H6S2.C2H6S.C2H6/c33-23-24(32-40)17-15-16-22-30-26(34)21-20-25(29(38)39)31-27(35)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-28(36)37;1-3-4-2;1-3-2;1-2/h23-25,32H,1-22,40H2,(H,30,34)(H,31,35)(H,36,37)(H,38,39);1-2H3;1-2H3;1-2H3/t24?,25-;;;/m0.../s1
• InChIKey: WMKBLAAJXHPCEY-XUMUKEHISA-N
• XLogP: 8.53
• TPSA: 161.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.15
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane?

The IUPAC name of 18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane (CID 143864311) is 18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane.

What is the SMILES notation for 18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane?

The canonical SMILES for 18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane is CC.CSC.CSSC.O=CC(CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NP.

What is the InChIKey of 18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane?

The InChIKey is WMKBLAAJXHPCEY-XUMUKEHISA-N. The full InChI is InChI=1S/C29H54N3O7P.C2H6S2.C2H6S.C2H6/c33-23-24(32-40)17-15-16-22-30-26(34)21-20-25(29(38)39)31-27(35)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-28(36)37;1-3-4-2;1-3-2;1-2/h23-25,32H,1-22,40H2,(H,30,34)(H,31,35)(H,36,37)(H,38,39);1-2H3;1-2H3;1-2H3/t24?,25-;;;/m0.../s1.

What are the key properties of 18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane?

18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane has a molecular weight of 774.15 g/mol, XLogP of 8.53, 30 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane is sourced from PubChem (CID 143864311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).