methyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate

C60H66N16O10 — CID 53391628

IUPACmethyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1nc(NCCOCCOCCNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC)n2)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)n1
InChIInChI=1S/C60H66N16O10/c1-81-51(77)47(27-35-31-63-43-17-9-5-13-39(35)43)67-57-71-55(72-58(75-57)68-48(52(78)82-2)28-36-32-64-44-18-10-6-14-40(36)44)61-21-23-85-25-26-86-24-22-62-56-73-59(69-49(53(79)83-3)29-37-33-65-45-19-11-7-15-41(37)45)76-60(74-56)70-50(54(80)84-4)30-38-34-66-46-20-12-8-16-42(38)46/h5-20,31-34,47-50,63-66H,21-30H2,1-4H3,(H3,61,67,68,71,72,75)(H3,62,69,70,73,74,76)/t47-,48-,49-,50-/m0/s1
InChIKeyUAKWASKZYWWNGZ-SIAPTGDMSA-N
MW1171.29 g/mol
LogP6.32
Rot. Bonds31

About methyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 53391628) has the molecular formula C60H66N16O10 and a molecular weight of 1171.29 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID53391628
Molecular FormulaC60H66N16O10
Molecular Weight1171.29 g/mol
Exact Mass1170.51
IUPAC Namemethyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1nc(NCCOCCOCCNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC)n2)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)n1
InChIInChI=1S/C60H66N16O10/c1-81-51(77)47(27-35-31-63-43-17-9-5-13-39(35)43)67-57-71-55(72-58(75-57)68-48(52(78)82-2)28-36-32-64-44-18-10-6-14-40(36)44)61-21-23-85-25-26-86-24-22-62-56-73-59(69-49(53(79)83-3)29-37-33-65-45-19-11-7-15-41(37)45)76-60(74-56)70-50(54(80)84-4)30-38-34-66-46-20-12-8-16-42(38)46/h5-20,31-34,47-50,63-66H,21-30H2,1-4H3,(H3,61,67,68,71,72,75)(H3,62,69,70,73,74,76)/t47-,48-,49-,50-/m0/s1
InChIKeyUAKWASKZYWWNGZ-SIAPTGDMSA-N
XLogP6.32
TPSA336.34 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001171.29
LogP ≤ 56.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

(2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 56668521
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl 2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 21027337

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate (CID 53391628) is methyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1nc(NCCOCCOCCNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC)n2)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)n1.
What is the InChIKey of methyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is UAKWASKZYWWNGZ-SIAPTGDMSA-N. The full InChI is InChI=1S/C60H66N16O10/c1-81-51(77)47(27-35-31-63-43-17-9-5-13-39(35)43)67-57-71-55(72-58(75-57)68-48(52(78)82-2)28-36-32-64-44-18-10-6-14-40(36)44)61-21-23-85-25-26-86-24-22-62-56-73-59(69-49(53(79)83-3)29-37-33-65-45-19-11-7-15-41(37)45)76-60(74-56)70-50(54(80)84-4)30-38-34-66-46-20-12-8-16-42(38)46/h5-20,31-34,47-50,63-66H,21-30H2,1-4H3,(H3,61,67,68,71,72,75)(H3,62,69,70,73,74,76)/t47-,48-,49-,50-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 1171.29 g/mol, XLogP of 6.32, 31 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 53391628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).