6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid

C35H49Cl2N2O6P — CID 157449729

IUPAC6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid
SMILESCN(C(=O)CCCCCCC(=O)CCC(=O)NCCCCCCOP(C)(=O)O)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C35H49Cl2N2O6P/c1-39(33-21-19-28(29-14-9-10-15-30(29)33)26-17-20-31(36)32(37)25-26)35(42)16-8-4-3-7-13-27(40)18-22-34(41)38-23-11-5-6-12-24-45-46(2,43)44/h9-10,14-15,17,20,25,28,33H,3-8,11-13,16,18-19,21-24H2,1-2H3,(H,38,41)(H,43,44)/t28-,33-/m0/s1
InChIKeyDCFGAXHLHICQLF-UVMMSNCQSA-N
MW695.66 g/mol
LogP8.62
Rot. Bonds20

About 6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid

6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid (PubChem CID 157449729) has the molecular formula C35H49Cl2N2O6P and a molecular weight of 695.66 g/mol. Its IUPAC name is 6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid.

Molecular Properties

Compound Name6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid
PubChem CID157449729
Molecular FormulaC35H49Cl2N2O6P
Molecular Weight695.66 g/mol
Exact Mass694.27
IUPAC Name6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid
SMILESCN(C(=O)CCCCCCC(=O)CCC(=O)NCCCCCCOP(C)(=O)O)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C35H49Cl2N2O6P/c1-39(33-21-19-28(29-14-9-10-15-30(29)33)26-17-20-31(36)32(37)25-26)35(42)16-8-4-3-7-13-27(40)18-22-34(41)38-23-11-5-6-12-24-45-46(2,43)44/h9-10,14-15,17,20,25,28,33H,3-8,11-13,16,18-19,21-24H2,1-2H3,(H,38,41)(H,43,44)/t28-,33-/m0/s1
InChIKeyDCFGAXHLHICQLF-UVMMSNCQSA-N
XLogP8.62
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.66
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid with MolForge

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Related Compounds

[14-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7,14-dioxotetradecyl] methyl hydrogen phosphate
CID 159149776
(1R,4R)-4-(3,4-dichlorophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 13408774
4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid
CID 135312082
N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N,2,2,4,4,6,6-heptamethyl-5-oxoheptanamide
CID 169187571
tert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate
CID 139933175
tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate
CID 59143916
2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol
CID 143944715
(1S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 131698545
6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid
CID 145199398
(5S,8S)-N-cyclopropyl-5-(3,4-dichlorophenyl)-8-(dimethylamino)-N-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 59143866
methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 59143820
(1S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 13408686

Frequently Asked Questions

What is the IUPAC name of 6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid?
The IUPAC name of 6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid (CID 157449729) is 6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid.
What is the SMILES notation for 6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid?
The canonical SMILES for 6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid is CN(C(=O)CCCCCCC(=O)CCC(=O)NCCCCCCOP(C)(=O)O)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of 6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid?
The InChIKey is DCFGAXHLHICQLF-UVMMSNCQSA-N. The full InChI is InChI=1S/C35H49Cl2N2O6P/c1-39(33-21-19-28(29-14-9-10-15-30(29)33)26-17-20-31(36)32(37)25-26)35(42)16-8-4-3-7-13-27(40)18-22-34(41)38-23-11-5-6-12-24-45-46(2,43)44/h9-10,14-15,17,20,25,28,33H,3-8,11-13,16,18-19,21-24H2,1-2H3,(H,38,41)(H,43,44)/t28-,33-/m0/s1.
What are the key properties of 6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid?
6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid has a molecular weight of 695.66 g/mol, XLogP of 8.62, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid is sourced from PubChem (CID 157449729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).