(2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid

C90H90N24O12 — CID 53387187

IUPAC(2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid
SMILESCCc1c(CNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c(CNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c1CNc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
InChIInChI=1S/C90H90N24O12/c1-4-52-61(43-97-82-106-85(100-70(76(115)116)31-46-37-91-64-25-13-7-19-55(46)64)112-86(107-82)101-71(77(117)118)32-47-38-92-65-26-14-8-20-56(47)65)53(5-2)63(45-99-84-110-89(104-74(80(123)124)35-50-41-95-68-29-17-11-23-59(50)68)114-90(111-84)105-75(81(125)126)36-51-42-96-69-30-18-12-24-60(51)69)54(6-3)62(52)44-98-83-108-87(102-72(78(119)120)33-48-39-93-66-27-15-9-21-57(48)66)113-88(109-83)103-73(79(121)122)34-49-40-94-67-28-16-10-22-58(49)67/h7-30,37-42,70-75,91-96H,4-6,31-36,43-45H2,1-3H3,(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H3,97,100,101,106,107,112)(H3,98,102,103,108,109,113)(H3,99,104,105,110,111,114)/t70-,71-,72-,73-,74-,75-/m0/s1
InChIKeyBXPDFXDMUWVAGR-UHONKBLJSA-N
MW1699.87 g/mol
LogP12.30
Rot. Bonds42

About (2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid

(2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid (PubChem CID 53387187) has the molecular formula C90H90N24O12 and a molecular weight of 1699.87 g/mol. Its IUPAC name is (2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid
PubChem CID53387187
Molecular FormulaC90H90N24O12
Molecular Weight1699.87 g/mol
Exact Mass1698.72
IUPAC Name(2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid
SMILESCCc1c(CNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c(CNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c1CNc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
InChIInChI=1S/C90H90N24O12/c1-4-52-61(43-97-82-106-85(100-70(76(115)116)31-46-37-91-64-25-13-7-19-55(46)64)112-86(107-82)101-71(77(117)118)32-47-38-92-65-26-14-8-20-56(47)65)53(5-2)63(45-99-84-110-89(104-74(80(123)124)35-50-41-95-68-29-17-11-23-59(50)68)114-90(111-84)105-75(81(125)126)36-51-42-96-69-30-18-12-24-60(51)69)54(6-3)62(52)44-98-83-108-87(102-72(78(119)120)33-48-39-93-66-27-15-9-21-57(48)66)113-88(109-83)103-73(79(121)122)34-49-40-94-67-28-16-10-22-58(49)67/h7-30,37-42,70-75,91-96H,4-6,31-36,43-45H2,1-3H3,(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H3,97,100,101,106,107,112)(H3,98,102,103,108,109,113)(H3,99,104,105,110,111,114)/t70-,71-,72-,73-,74-,75-/m0/s1
InChIKeyBXPDFXDMUWVAGR-UHONKBLJSA-N
XLogP12.30
TPSA542.82 Ų
H-Bond Donors21
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001699.87
LogP ≤ 512.30
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1024

Analyze (2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid (CID 53387187) is (2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid is CCc1c(CNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c(CNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c1CNc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid?
The InChIKey is BXPDFXDMUWVAGR-UHONKBLJSA-N. The full InChI is InChI=1S/C90H90N24O12/c1-4-52-61(43-97-82-106-85(100-70(76(115)116)31-46-37-91-64-25-13-7-19-55(46)64)112-86(107-82)101-71(77(117)118)32-47-38-92-65-26-14-8-20-56(47)65)53(5-2)63(45-99-84-110-89(104-74(80(123)124)35-50-41-95-68-29-17-11-23-59(50)68)114-90(111-84)105-75(81(125)126)36-51-42-96-69-30-18-12-24-60(51)69)54(6-3)62(52)44-98-83-108-87(102-72(78(119)120)33-48-39-93-66-27-15-9-21-57(48)66)113-88(109-83)103-73(79(121)122)34-49-40-94-67-28-16-10-22-58(49)67/h7-30,37-42,70-75,91-96H,4-6,31-36,43-45H2,1-3H3,(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H3,97,100,101,106,107,112)(H3,98,102,103,108,109,113)(H3,99,104,105,110,111,114)/t70-,71-,72-,73-,74-,75-/m0/s1.
What are the key properties of (2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid has a molecular weight of 1699.87 g/mol, XLogP of 12.30, 42 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[3,5-bis[[[4,6-bis[[(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-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 53387187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).