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]sulfanylhexoxy-methylphosphinic acid

C32H38N3O7PS — CID 159617848

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]sulfanylhexoxy-methylphosphinic acid
SMILESCP(=O)(O)OCCCCCCSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C1=O
InChIInChI=1S/C32H38N3O7PS/c1-43(40,41)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/h4-7,10-13,28H,2-3,8-9,16-23H2,1H3,(H,33,36)(H,40,41)
InChIKeyMNMVZZHKIARHPU-UHFFFAOYSA-N
MW639.71 g/mol
LogP4.08
Rot. Bonds15

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]sulfanylhexoxy-methylphosphinic acid

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]sulfanylhexoxy-methylphosphinic acid (PubChem CID 159617848) 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]sulfanylhexoxy-methylphosphinic acid.

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]sulfanylhexoxy-methylphosphinic acid
PubChem CID159617848
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]sulfanylhexoxy-methylphosphinic acid
SMILESCP(=O)(O)OCCCCCCSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C1=O
InChIInChI=1S/C32H38N3O7PS/c1-43(40,41)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/h4-7,10-13,28H,2-3,8-9,16-23H2,1H3,(H,33,36)(H,40,41)
InChIKeyMNMVZZHKIARHPU-UHFFFAOYSA-N
XLogP4.08
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.71
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]sulfanylhexoxy-methylphosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]sulfanylhexoxy-methylphosphinic acid?
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]sulfanylhexoxy-methylphosphinic acid (CID 159617848) 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]sulfanylhexoxy-methylphosphinic acid.
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]sulfanylhexoxy-methylphosphinic acid?
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]sulfanylhexoxy-methylphosphinic acid is CP(=O)(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]sulfanylhexoxy-methylphosphinic acid?
The InChIKey is MNMVZZHKIARHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N3O7PS/c1-43(40,41)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/h4-7,10-13,28H,2-3,8-9,16-23H2,1H3,(H,33,36)(H,40,41).
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]sulfanylhexoxy-methylphosphinic acid?
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]sulfanylhexoxy-methylphosphinic acid has a molecular weight of 639.71 g/mol, XLogP of 4.08, 15 rotatable bonds, 2 hydrogen bond donors, and 7 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]sulfanylhexoxy-methylphosphinic acid is sourced from PubChem (CID 159617848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).