(2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[[(1S)-1,2-dicarboxyethyl]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]butanedioic acid

C69H75N21O18 — CID 53392776

IUPAC(2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[[(1S)-1,2-dicarboxyethyl]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]butanedioic acid
SMILESCCc1c(CNc2nc(N[C@@H](CC(=O)O)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c(CNc2nc(N[C@@H](CC(=O)O)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c1CNc1nc(N[C@@H](CC(=O)O)C(=O)O)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
InChIInChI=1S/C69H75N21O18/c1-4-34-40(28-73-61-82-64(88-67(85-61)79-49(58(103)104)22-52(91)92)76-46(55(97)98)19-31-25-70-43-16-10-7-13-37(31)43)35(5-2)42(30-75-63-84-66(90-69(87-63)81-51(60(107)108)24-54(95)96)78-48(57(101)102)21-33-27-72-45-18-12-9-15-39(33)45)36(6-3)41(34)29-74-62-83-65(89-68(86-62)80-50(59(105)106)23-53(93)94)77-47(56(99)100)20-32-26-71-44-17-11-8-14-38(32)44/h7-18,25-27,46-51,70-72H,4-6,19-24,28-30H2,1-3H3,(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H3,73,76,79,82,85,88)(H3,74,77,80,83,86,89)(H3,75,78,81,84,87,90)/t46-,47-,48-,49-,50-,51-/m0/s1
InChIKeyVWQBBCYBYLIUSP-QXYUJABFSA-N
MW1486.49 g/mol
LogP5.55
Rot. Bonds42

About (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[[(1S)-1,2-dicarboxyethyl]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]butanedioic acid

(2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[[(1S)-1,2-dicarboxyethyl]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]butanedioic acid (PubChem CID 53392776) has the molecular formula C69H75N21O18 and a molecular weight of 1486.49 g/mol. Its IUPAC name is (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[[(1S)-1,2-dicarboxyethyl]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]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[[(1S)-1,2-dicarboxyethyl]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]butanedioic acid
PubChem CID53392776
Molecular FormulaC69H75N21O18
Molecular Weight1486.49 g/mol
Exact Mass1485.56
IUPAC Name(2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[[(1S)-1,2-dicarboxyethyl]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]butanedioic acid
SMILESCCc1c(CNc2nc(N[C@@H](CC(=O)O)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c(CNc2nc(N[C@@H](CC(=O)O)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c1CNc1nc(N[C@@H](CC(=O)O)C(=O)O)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
InChIInChI=1S/C69H75N21O18/c1-4-34-40(28-73-61-82-64(88-67(85-61)79-49(58(103)104)22-52(91)92)76-46(55(97)98)19-31-25-70-43-16-10-7-13-37(31)43)35(5-2)42(30-75-63-84-66(90-69(87-63)81-51(60(107)108)24-54(95)96)78-48(57(101)102)21-33-27-72-45-18-12-9-15-39(33)45)36(6-3)41(34)29-74-62-83-65(89-68(86-62)80-50(59(105)106)23-53(93)94)77-47(56(99)100)20-32-26-71-44-17-11-8-14-38(32)44/h7-18,25-27,46-51,70-72H,4-6,19-24,28-30H2,1-3H3,(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H3,73,76,79,82,85,88)(H3,74,77,80,83,86,89)(H3,75,78,81,84,87,90)/t46-,47-,48-,49-,50-,51-/m0/s1
InChIKeyVWQBBCYBYLIUSP-QXYUJABFSA-N
XLogP5.55
TPSA607.35 Ų
H-Bond Donors21
H-Bond Acceptors27
Rotatable Bonds42
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001486.49
LogP ≤ 55.55
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1027

Analyze (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[[(1S)-1,2-dicarboxyethyl]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]butanedioic acid with MolForge

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Related Compounds

(4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[3-[[2-[[3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 44308379
(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)-3-(1H-Indol-3-yl)-2-[[4-[2-(1H-indol-3-yl)ethylamino]-6-[[2,4,6-triethyl-3,5-bis[[[4-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-6-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
CID 53392324
(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-[[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-Val-Trp-Phe-Lys-Arg-Arg-Trp-Trp-OH
CID 44572930
(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 53305308
(2S)-2-[[4-(benzylamino)-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 53392680
(2S)-2-[[4-[2-[bis[2-[[6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]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 56661649
(2S)-2-[[4-[4-[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-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 56665066
(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

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-[[(1S)-1,2-dicarboxyethyl]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]butanedioic acid?
The IUPAC name of (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[[(1S)-1,2-dicarboxyethyl]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]butanedioic acid (CID 53392776) is (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[[(1S)-1,2-dicarboxyethyl]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]butanedioic 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-[[(1S)-1,2-dicarboxyethyl]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]butanedioic acid?
The canonical SMILES for (2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[[(1S)-1,2-dicarboxyethyl]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]butanedioic acid is CCc1c(CNc2nc(N[C@@H](CC(=O)O)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c(CNc2nc(N[C@@H](CC(=O)O)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c1CNc1nc(N[C@@H](CC(=O)O)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-(1H-indol-3-yl)ethyl]amino]-6-[[(1S)-1,2-dicarboxyethyl]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]butanedioic acid?
The InChIKey is VWQBBCYBYLIUSP-QXYUJABFSA-N. The full InChI is InChI=1S/C69H75N21O18/c1-4-34-40(28-73-61-82-64(88-67(85-61)79-49(58(103)104)22-52(91)92)76-46(55(97)98)19-31-25-70-43-16-10-7-13-37(31)43)35(5-2)42(30-75-63-84-66(90-69(87-63)81-51(60(107)108)24-54(95)96)78-48(57(101)102)21-33-27-72-45-18-12-9-15-39(33)45)36(6-3)41(34)29-74-62-83-65(89-68(86-62)80-50(59(105)106)23-53(93)94)77-47(56(99)100)20-32-26-71-44-17-11-8-14-38(32)44/h7-18,25-27,46-51,70-72H,4-6,19-24,28-30H2,1-3H3,(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H3,73,76,79,82,85,88)(H3,74,77,80,83,86,89)(H3,75,78,81,84,87,90)/t46-,47-,48-,49-,50-,51-/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-[[(1S)-1,2-dicarboxyethyl]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]butanedioic acid?
(2S)-2-[[4-[[3,5-bis[[[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-[[(1S)-1,2-dicarboxyethyl]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]butanedioic acid has a molecular weight of 1486.49 g/mol, XLogP of 5.55, 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-(1H-indol-3-yl)ethyl]amino]-6-[[(1S)-1,2-dicarboxyethyl]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]butanedioic acid is sourced from PubChem (CID 53392776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).