(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

C84H87N21O15 — CID 53392593

IUPAC(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
SMILESCCc1c(CNc2nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c(CNc2nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c1CNc1nc(N[C@@H](Cc2ccc(O)cc2)C(=O)O)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
InChIInChI=1S/C84H87N21O15/c1-4-52-58(40-88-76-97-79(91-64(70(109)110)31-43-19-25-49(106)26-20-43)103-82(100-76)94-67(73(115)116)34-46-37-85-61-16-10-7-13-55(46)61)53(5-2)60(42-90-78-99-81(93-66(72(113)114)33-45-23-29-51(108)30-24-45)105-84(102-78)96-69(75(119)120)36-48-39-87-63-18-12-9-15-57(48)63)54(6-3)59(52)41-89-77-98-80(92-65(71(111)112)32-44-21-27-50(107)28-22-44)104-83(101-77)95-68(74(117)118)35-47-38-86-62-17-11-8-14-56(47)62/h7-30,37-39,64-69,85-87,106-108H,4-6,31-36,40-42H2,1-3H3,(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H3,88,91,94,97,100,103)(H3,89,92,95,98,101,104)(H3,90,93,96,99,102,105)/t64-,65-,66-,67-,68-,69-/m0/s1
InChIKeyJOMWAIREPXTJDG-FDUKIOHSSA-N
MW1630.75 g/mol
LogP9.97
Rot. Bonds42

About (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

(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 (PubChem CID 53392593) has the molecular formula C84H87N21O15 and a molecular weight of 1630.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53392593
Molecular FormulaC84H87N21O15
Molecular Weight1630.75 g/mol
Exact Mass1629.67
IUPAC Name(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
SMILESCCc1c(CNc2nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c(CNc2nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c1CNc1nc(N[C@@H](Cc2ccc(O)cc2)C(=O)O)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
InChIInChI=1S/C84H87N21O15/c1-4-52-58(40-88-76-97-79(91-64(70(109)110)31-43-19-25-49(106)26-20-43)103-82(100-76)94-67(73(115)116)34-46-37-85-61-16-10-7-13-55(46)61)53(5-2)60(42-90-78-99-81(93-66(72(113)114)33-45-23-29-51(108)30-24-45)105-84(102-78)96-69(75(119)120)36-48-39-87-63-18-12-9-15-57(48)63)54(6-3)59(52)41-89-77-98-80(92-65(71(111)112)32-44-21-27-50(107)28-22-44)104-83(101-77)95-68(74(117)118)35-47-38-86-62-17-11-8-14-56(47)62/h7-30,37-39,64-69,85-87,106-108H,4-6,31-36,40-42H2,1-3H3,(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H3,88,91,94,97,100,103)(H3,89,92,95,98,101,104)(H3,90,93,96,99,102,105)/t64-,65-,66-,67-,68-,69-/m0/s1
InChIKeyJOMWAIREPXTJDG-FDUKIOHSSA-N
XLogP9.97
TPSA556.14 Ų
H-Bond Donors21
H-Bond Acceptors27
Rotatable Bonds42
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001630.75
LogP ≤ 59.97
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1027

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1c(CNc2nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c(CNc2nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c1CNc1nc(N[C@@H](Cc2ccc(O)cc2)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-[[(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?
The InChIKey is JOMWAIREPXTJDG-FDUKIOHSSA-N. The full InChI is InChI=1S/C84H87N21O15/c1-4-52-58(40-88-76-97-79(91-64(70(109)110)31-43-19-25-49(106)26-20-43)103-82(100-76)94-67(73(115)116)34-46-37-85-61-16-10-7-13-55(46)61)53(5-2)60(42-90-78-99-81(93-66(72(113)114)33-45-23-29-51(108)30-24-45)105-84(102-78)96-69(75(119)120)36-48-39-87-63-18-12-9-15-57(48)63)54(6-3)59(52)41-89-77-98-80(92-65(71(111)112)32-44-21-27-50(107)28-22-44)104-83(101-77)95-68(74(117)118)35-47-38-86-62-17-11-8-14-56(47)62/h7-30,37-39,64-69,85-87,106-108H,4-6,31-36,40-42H2,1-3H3,(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H3,88,91,94,97,100,103)(H3,89,92,95,98,101,104)(H3,90,93,96,99,102,105)/t64-,65-,66-,67-,68-,69-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1630.75 g/mol, XLogP of 9.97, 42 rotatable bonds, 21 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53392593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).