S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate

C38H82N6O6P2S2 — CID 130313971

IUPACS-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate
SMILESCC(C)N(C(C)C)P(OCOCCCSC(=O)CCNCC(C)N(C(C)C)P(OCCCOCSC(=O)CCN)N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C38H82N6O6P2S2/c1-29(2)41(30(3)4)51(42(31(5)6)32(7)8)50-27-47-23-17-25-53-38(46)19-21-40-26-36(15)44(35(13)14)52(43(33(9)10)34(11)12)49-24-16-22-48-28-54-37(45)18-20-39/h29-36,40H,16-28,39H2,1-15H3
InChIKeyUCPUUNKPCGYLSO-UHFFFAOYSA-N
MW845.19 g/mol
LogP8.51
Rot. Bonds33

About S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate

S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate (PubChem CID 130313971) has the molecular formula C38H82N6O6P2S2 and a molecular weight of 845.19 g/mol. Its IUPAC name is S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate.

Molecular Properties

Compound NameS-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate
PubChem CID130313971
Molecular FormulaC38H82N6O6P2S2
Molecular Weight845.19 g/mol
Exact Mass844.52
IUPAC NameS-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate
SMILESCC(C)N(C(C)C)P(OCOCCCSC(=O)CCNCC(C)N(C(C)C)P(OCCCOCSC(=O)CCN)N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C38H82N6O6P2S2/c1-29(2)41(30(3)4)51(42(31(5)6)32(7)8)50-27-47-23-17-25-53-38(46)19-21-40-26-36(15)44(35(13)14)52(43(33(9)10)34(11)12)49-24-16-22-48-28-54-37(45)18-20-39/h29-36,40H,16-28,39H2,1-15H3
InChIKeyUCPUUNKPCGYLSO-UHFFFAOYSA-N
XLogP8.51
TPSA122.07 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.19
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate with MolForge

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Related Compounds

S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate
CID 89082735
[2-[3-[[di(propan-2-yl)amino]-[5-[[[5-[[[di(propan-2-yl)amino]-[[2-(triethylazaniumyl)acetyl]sulfanylmethoxymethoxymethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]-[3-[2-(triethylazaniumyl)acetyl]sulfanylpropoxymethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxypropoxymethylsulfanyl]-2-oxoethyl]-triethylazanium
CID 91201822
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate
CID 58534077
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate
CID 45377370
S-[3-[[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[3-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoylsulfanylmethoxy]propoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxymethoxy]propyl] 3-imino-2-methylbutanethioate
CID 91234028
S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate
CID 58533929
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate
CID 91371541
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate
CID 89082737
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate
CID 89082713
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
CID 91087896
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate
CID 89082742

Frequently Asked Questions

What is the IUPAC name of S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate?
The IUPAC name of S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate (CID 130313971) is S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate.
What is the SMILES notation for S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate?
The canonical SMILES for S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate is CC(C)N(C(C)C)P(OCOCCCSC(=O)CCNCC(C)N(C(C)C)P(OCCCOCSC(=O)CCN)N(C(C)C)C(C)C)N(C(C)C)C(C)C.
What is the InChIKey of S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate?
The InChIKey is UCPUUNKPCGYLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H82N6O6P2S2/c1-29(2)41(30(3)4)51(42(31(5)6)32(7)8)50-27-47-23-17-25-53-38(46)19-21-40-26-36(15)44(35(13)14)52(43(33(9)10)34(11)12)49-24-16-22-48-28-54-37(45)18-20-39/h29-36,40H,16-28,39H2,1-15H3.
What are the key properties of S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate?
S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate has a molecular weight of 845.19 g/mol, XLogP of 8.51, 33 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate is sourced from PubChem (CID 130313971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).