6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite

C32H38N3O7PS — CID 169146886

IUPAC6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite
SMILESCOP(O)OCCCCCCSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C1=O
InChIInChI=1S/C32H38N3O7PS/c1-41-43(40)42-20-8-2-3-9-21-44-28-22-31(38)34(32(28)39)19-17-29(36)33-18-16-30(37)35-23-26-12-5-4-10-24(26)14-15-25-11-6-7-13-27(25)35/h4-7,10-13,28,40H,2-3,8-9,16-23H2,1H3,(H,33,36)
InChIKeyQFADEMWDMBPGBI-UHFFFAOYSA-N
MW639.71 g/mol
LogP4.13
Rot. Bonds16

About 6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite

6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite (PubChem CID 169146886) has the molecular formula C32H38N3O7PS and a molecular weight of 639.71 g/mol. Its IUPAC name is 6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite.

Molecular Properties

Compound Name6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite
PubChem CID169146886
Molecular FormulaC32H38N3O7PS
Molecular Weight639.71 g/mol
Exact Mass639.22
IUPAC Name6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite
SMILESCOP(O)OCCCCCCSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C1=O
InChIInChI=1S/C32H38N3O7PS/c1-41-43(40)42-20-8-2-3-9-21-44-28-22-31(38)34(32(28)39)19-17-29(36)33-18-16-30(37)35-23-26-12-5-4-10-24(26)14-15-25-11-6-7-13-27(25)35/h4-7,10-13,28,40H,2-3,8-9,16-23H2,1H3,(H,33,36)
InChIKeyQFADEMWDMBPGBI-UHFFFAOYSA-N
XLogP4.13
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.71
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite?
The IUPAC name of 6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite (CID 169146886) is 6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite.
What is the SMILES notation for 6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite?
The canonical SMILES for 6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite is COP(O)OCCCCCCSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C1=O.
What is the InChIKey of 6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite?
The InChIKey is QFADEMWDMBPGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N3O7PS/c1-41-43(40)42-20-8-2-3-9-21-44-28-22-31(38)34(32(28)39)19-17-29(36)33-18-16-30(37)35-23-26-12-5-4-10-24(26)14-15-25-11-6-7-13-27(25)35/h4-7,10-13,28,40H,2-3,8-9,16-23H2,1H3,(H,33,36).
What are the key properties of 6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite?
6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite has a molecular weight of 639.71 g/mol, XLogP of 4.13, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite is sourced from PubChem (CID 169146886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).