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

C81H81N25O12 — CID 53392421

IUPAC(2S)-2-[[4-[2-[bis[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-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
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1nc(NCCN(CCNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)CCNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
InChIInChI=1S/C81H81N25O12/c107-67(108)61(31-43-37-85-55-19-7-1-13-49(43)55)91-76-97-73(98-77(103-76)92-62(68(109)110)32-44-38-86-56-20-8-2-14-50(44)56)82-25-28-106(29-26-83-74-99-78(93-63(69(111)112)33-45-39-87-57-21-9-3-15-51(45)57)104-79(100-74)94-64(70(113)114)34-46-40-88-58-22-10-4-16-52(46)58)30-27-84-75-101-80(95-65(71(115)116)35-47-41-89-59-23-11-5-17-53(47)59)105-81(102-75)96-66(72(117)118)36-48-42-90-60-24-12-6-18-54(48)60/h1-24,37-42,61-66,85-90H,25-36H2,(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H3,82,91,92,97,98,103)(H3,83,93,94,99,100,104)(H3,84,95,96,101,102,105)/t61-,62-,63-,64-,65-,66-/m0/s1
InChIKeyCQQZKGFGUHWCDG-SULQXJCYSA-N
MW1596.70 g/mol
LogP8.71
Rot. Bonds42

About (2S)-2-[[4-[2-[bis[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-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-[2-[bis[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-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 53392421) has the molecular formula C81H81N25O12 and a molecular weight of 1596.70 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[bis[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-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-[2-[bis[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-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 CID53392421
Molecular FormulaC81H81N25O12
Molecular Weight1596.70 g/mol
Exact Mass1595.65
IUPAC Name(2S)-2-[[4-[2-[bis[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-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
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1nc(NCCN(CCNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)CCNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
InChIInChI=1S/C81H81N25O12/c107-67(108)61(31-43-37-85-55-19-7-1-13-49(43)55)91-76-97-73(98-77(103-76)92-62(68(109)110)32-44-38-86-56-20-8-2-14-50(44)56)82-25-28-106(29-26-83-74-99-78(93-63(69(111)112)33-45-39-87-57-21-9-3-15-51(45)57)104-79(100-74)94-64(70(113)114)34-46-40-88-58-22-10-4-16-52(46)58)30-27-84-75-101-80(95-65(71(115)116)35-47-41-89-59-23-11-5-17-53(47)59)105-81(102-75)96-66(72(117)118)36-48-42-90-60-24-12-6-18-54(48)60/h1-24,37-42,61-66,85-90H,25-36H2,(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H3,82,91,92,97,98,103)(H3,83,93,94,99,100,104)(H3,84,95,96,101,102,105)/t61-,62-,63-,64-,65-,66-/m0/s1
InChIKeyCQQZKGFGUHWCDG-SULQXJCYSA-N
XLogP8.71
TPSA546.06 Ų
H-Bond Donors21
H-Bond Acceptors25
Rotatable Bonds42
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001596.70
LogP ≤ 58.71
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1025

Analyze (2S)-2-[[4-[2-[bis[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[bis[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-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-[2-[bis[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-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 53392421) is (2S)-2-[[4-[2-[bis[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-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-[2-[bis[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-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-[2-[bis[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-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 O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1nc(NCCN(CCNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)CCNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[4-[2-[bis[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-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 CQQZKGFGUHWCDG-SULQXJCYSA-N. The full InChI is InChI=1S/C81H81N25O12/c107-67(108)61(31-43-37-85-55-19-7-1-13-49(43)55)91-76-97-73(98-77(103-76)92-62(68(109)110)32-44-38-86-56-20-8-2-14-50(44)56)82-25-28-106(29-26-83-74-99-78(93-63(69(111)112)33-45-39-87-57-21-9-3-15-51(45)57)104-79(100-74)94-64(70(113)114)34-46-40-88-58-22-10-4-16-52(46)58)30-27-84-75-101-80(95-65(71(115)116)35-47-41-89-59-23-11-5-17-53(47)59)105-81(102-75)96-66(72(117)118)36-48-42-90-60-24-12-6-18-54(48)60/h1-24,37-42,61-66,85-90H,25-36H2,(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H3,82,91,92,97,98,103)(H3,83,93,94,99,100,104)(H3,84,95,96,101,102,105)/t61-,62-,63-,64-,65-,66-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-[bis[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-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-[2-[bis[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-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 1596.70 g/mol, XLogP of 8.71, 42 rotatable bonds, 21 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[bis[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-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 53392421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).