(2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid

C87H90N24O6 — CID 53392324

IUPAC(2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCc1c(CNc2nc(NCCc3c[nH]c4ccccc34)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c(CNc2nc(NCCc3c[nH]c4ccccc34)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c1CNc1nc(NCCc2c[nH]c3ccccc23)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
InChIInChI=1S/C87H90N24O6/c1-4-55-64(46-97-82-103-79(88-34-31-49-40-91-67-25-13-7-19-58(49)67)106-85(109-82)100-73(76(112)113)37-52-43-94-70-28-16-10-22-61(52)70)56(5-2)66(48-99-84-105-81(90-36-33-51-42-93-69-27-15-9-21-60(51)69)108-87(111-84)102-75(78(116)117)39-54-45-96-72-30-18-12-24-63(54)72)57(6-3)65(55)47-98-83-104-80(89-35-32-50-41-92-68-26-14-8-20-59(50)68)107-86(110-83)101-74(77(114)115)38-53-44-95-71-29-17-11-23-62(53)71/h7-30,40-45,73-75,91-96H,4-6,31-39,46-48H2,1-3H3,(H,112,113)(H,114,115)(H,116,117)(H3,88,97,100,103,106,109)(H3,89,98,101,104,107,110)(H3,90,99,102,105,108,111)/t73-,74-,75-/m0/s1
InChIKeyOMESOEHTRGZVKX-UCBZISERSA-N
MW1567.84 g/mol
LogP13.94
Rot. Bonds39

About (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 53392324) has the molecular formula C87H90N24O6 and a molecular weight of 1567.84 g/mol. Its IUPAC name is (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID53392324
Molecular FormulaC87H90N24O6
Molecular Weight1567.84 g/mol
Exact Mass1566.75
IUPAC Name(2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCc1c(CNc2nc(NCCc3c[nH]c4ccccc34)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c(CNc2nc(NCCc3c[nH]c4ccccc34)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c1CNc1nc(NCCc2c[nH]c3ccccc23)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
InChIInChI=1S/C87H90N24O6/c1-4-55-64(46-97-82-103-79(88-34-31-49-40-91-67-25-13-7-19-58(49)67)106-85(109-82)100-73(76(112)113)37-52-43-94-70-28-16-10-22-61(52)70)56(5-2)66(48-99-84-105-81(90-36-33-51-42-93-69-27-15-9-21-60(51)69)108-87(111-84)102-75(78(116)117)39-54-45-96-72-30-18-12-24-63(54)72)57(6-3)65(55)47-98-83-104-80(89-35-32-50-41-92-68-26-14-8-20-59(50)68)107-86(110-83)101-74(77(114)115)38-53-44-95-71-29-17-11-23-62(53)71/h7-30,40-45,73-75,91-96H,4-6,31-39,46-48H2,1-3H3,(H,112,113)(H,114,115)(H,116,117)(H3,88,97,100,103,106,109)(H3,89,98,101,104,107,110)(H3,90,99,102,105,108,111)/t73-,74-,75-/m0/s1
InChIKeyOMESOEHTRGZVKX-UCBZISERSA-N
XLogP13.94
TPSA430.92 Ų
H-Bond Donors18
H-Bond Acceptors21
Rotatable Bonds39
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001567.84
LogP ≤ 513.94
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1021

Analyze (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

Pwgf(CH2NH)wwfw
CID 44302261
(2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethyl-phenyl]methylamino]-6-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 53387187
(2S)-2-[[4-[[3,5-bis[[[6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-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 53392160
(2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 53392593
(2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-Carboxy-3-hydroxy-3-oxo-propyl]amino]-6-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethyl-phenyl]methylamino]-6-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1,3,5-triazin-2-yl]amino]butanedioic acid
CID 53392776
(2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid
CID 56682057
H-Arg-Trp-Arg-Trp-Arg-Trp-Arg-Trp-Arg-Trp-OH
CID 71625214
H-Ile-Leu-Ala-Trp-Lys-Trp-Ala-Trp-Trp-Ala-Trp-Arg-Arg-OH
CID 90667911
(2R)-2-[[4-[[2-[5-[2-[[1,7-bis[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-3-[2-[[1,7-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-2,4,6-triethylphenyl]acetyl]amino]-7-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145949039
Tritrpticin
CID 16134657
Krwwkwirw
CID 44572827
(2R)-2-[[(2S)-2-[[(2R)-2-[[1-[[3,5-bis[[4-[[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]triazol-1-yl]methyl]-2,4,6-triethylphenyl]methyl]triazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145948738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 53392324) is (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid is CCc1c(CNc2nc(NCCc3c[nH]c4ccccc34)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c(CNc2nc(NCCc3c[nH]c4ccccc34)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c1CNc1nc(NCCc2c[nH]c3ccccc23)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is OMESOEHTRGZVKX-UCBZISERSA-N. The full InChI is InChI=1S/C87H90N24O6/c1-4-55-64(46-97-82-103-79(88-34-31-49-40-91-67-25-13-7-19-58(49)67)106-85(109-82)100-73(76(112)113)37-52-43-94-70-28-16-10-22-61(52)70)56(5-2)66(48-99-84-105-81(90-36-33-51-42-93-69-27-15-9-21-60(51)69)108-87(111-84)102-75(78(116)117)39-54-45-96-72-30-18-12-24-63(54)72)57(6-3)65(55)47-98-83-104-80(89-35-32-50-41-92-68-26-14-8-20-59(50)68)107-86(110-83)101-74(77(114)115)38-53-44-95-71-29-17-11-23-62(53)71/h7-30,40-45,73-75,91-96H,4-6,31-39,46-48H2,1-3H3,(H,112,113)(H,114,115)(H,116,117)(H3,88,97,100,103,106,109)(H3,89,98,101,104,107,110)(H3,90,99,102,105,108,111)/t73-,74-,75-/m0/s1.
What are the key properties of (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1567.84 g/mol, XLogP of 13.94, 39 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-2,4,6-triethylphenyl]methylamino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 53392324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).