6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid

C31H42N3O6PS2 — CID 145199398

IUPAC6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid
SMILESCP(=O)(O)OCCCCCCNC(=O)CCSSCCC(=O)NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C31H42N3O6PS2/c1-41(38,39)40-21-9-3-2-8-19-32-29(35)17-22-42-43-23-18-30(36)33-20-16-31(37)34-24-27-12-5-4-10-25(27)14-15-26-11-6-7-13-28(26)34/h4-7,10-15H,2-3,8-9,16-24H2,1H3,(H,32,35)(H,33,36)(H,38,39)/b15-14-
InChIKeyVCVDBMJQXRCVOC-PFONDFGASA-N
MW647.80 g/mol
LogP5.88
Rot. Bonds18

About 6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid

6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid (PubChem CID 145199398) has the molecular formula C31H42N3O6PS2 and a molecular weight of 647.80 g/mol. Its IUPAC name is 6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid.

Molecular Properties

Compound Name6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid
PubChem CID145199398
Molecular FormulaC31H42N3O6PS2
Molecular Weight647.80 g/mol
Exact Mass647.23
IUPAC Name6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid
SMILESCP(=O)(O)OCCCCCCNC(=O)CCSSCCC(=O)NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C31H42N3O6PS2/c1-41(38,39)40-21-9-3-2-8-19-32-29(35)17-22-42-43-23-18-30(36)33-20-16-31(37)34-24-27-12-5-4-10-25(27)14-15-26-11-6-7-13-28(26)34/h4-7,10-15H,2-3,8-9,16-24H2,1H3,(H,32,35)(H,33,36)(H,38,39)/b15-14-
InChIKeyVCVDBMJQXRCVOC-PFONDFGASA-N
XLogP5.88
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid with MolForge

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Related Compounds

5-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentanoic acid
CID 167035217
N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-5-oxohexanamide
CID 130283966
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
CID 155223537
methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate
CID 166973642
6-[[6-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid
CID 174195064
4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide
CID 169146802
6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate
CID 122548736
2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid
CID 163632869
6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid
CID 135215296
1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one
CID 146395638
6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-(2-methylpropyl)-6-oxohexanamide
CID 170972321
N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide
CID 162620858

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid?
The IUPAC name of 6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid (CID 145199398) is 6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid.
What is the SMILES notation for 6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid?
The canonical SMILES for 6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid is CP(=O)(O)OCCCCCCNC(=O)CCSSCCC(=O)NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21.
What is the InChIKey of 6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid?
The InChIKey is VCVDBMJQXRCVOC-PFONDFGASA-N. The full InChI is InChI=1S/C31H42N3O6PS2/c1-41(38,39)40-21-9-3-2-8-19-32-29(35)17-22-42-43-23-18-30(36)33-20-16-31(37)34-24-27-12-5-4-10-25(27)14-15-26-11-6-7-13-28(26)34/h4-7,10-15H,2-3,8-9,16-24H2,1H3,(H,32,35)(H,33,36)(H,38,39)/b15-14-.
What are the key properties of 6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid?
6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid has a molecular weight of 647.80 g/mol, XLogP of 5.88, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid is sourced from PubChem (CID 145199398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).