(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

C54H52N16O8 — CID 56665066

IUPAC(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
SMILESO=C(O)[C@H](Cc1cc2ccccc2[nH]1)Nc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)nc(N2CCN(c3nc(N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)nc(N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)n3)CC2)n1
InChIInChI=1S/C54H52N16O8/c71-45(72)41(22-30-26-55-38-14-6-2-10-34(30)38)59-49-63-50(60-42(46(73)74)23-31-27-56-39-15-7-3-11-35(31)39)66-53(65-49)69-17-19-70(20-18-69)54-67-51(61-43(47(75)76)24-32-28-57-40-16-8-4-12-36(32)40)64-52(68-54)62-44(48(77)78)25-33-21-29-9-1-5-13-37(29)58-33/h1-16,21,26-28,41-44,55-58H,17-20,22-25H2,(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,59,60,63,65,66)(H2,61,62,64,67,68)/t41-,42-,43-,44-/m0/s1
InChIKeyAEBWYVKZJBMREB-ITMZJIMRSA-N
MW1053.11 g/mol
LogP5.74
Rot. Bonds22

About (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

(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 (PubChem CID 56665066) has the molecular formula C54H52N16O8 and a molecular weight of 1053.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56665066
Molecular FormulaC54H52N16O8
Molecular Weight1053.11 g/mol
Exact Mass1052.42
IUPAC Name(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
SMILESO=C(O)[C@H](Cc1cc2ccccc2[nH]1)Nc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)nc(N2CCN(c3nc(N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)nc(N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)n3)CC2)n1
InChIInChI=1S/C54H52N16O8/c71-45(72)41(22-30-26-55-38-14-6-2-10-34(30)38)59-49-63-50(60-42(46(73)74)23-31-27-56-39-15-7-3-11-35(31)39)66-53(65-49)69-17-19-70(20-18-69)54-67-51(61-43(47(75)76)24-32-28-57-40-16-8-4-12-36(32)40)64-52(68-54)62-44(48(77)78)25-33-21-29-9-1-5-13-37(29)58-33/h1-16,21,26-28,41-44,55-58H,17-20,22-25H2,(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,59,60,63,65,66)(H2,61,62,64,67,68)/t41-,42-,43-,44-/m0/s1
InChIKeyAEBWYVKZJBMREB-ITMZJIMRSA-N
XLogP5.74
TPSA344.30 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001053.11
LogP ≤ 55.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H](Cc1cc2ccccc2[nH]1)Nc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)nc(N2CCN(c3nc(N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)nc(N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)n3)CC2)n1.
What is the InChIKey of (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?
The InChIKey is AEBWYVKZJBMREB-ITMZJIMRSA-N. The full InChI is InChI=1S/C54H52N16O8/c71-45(72)41(22-30-26-55-38-14-6-2-10-34(30)38)59-49-63-50(60-42(46(73)74)23-31-27-56-39-15-7-3-11-35(31)39)66-53(65-49)69-17-19-70(20-18-69)54-67-51(61-43(47(75)76)24-32-28-57-40-16-8-4-12-36(32)40)64-52(68-54)62-44(48(77)78)25-33-21-29-9-1-5-13-37(29)58-33/h1-16,21,26-28,41-44,55-58H,17-20,22-25H2,(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,59,60,63,65,66)(H2,61,62,64,67,68)/t41-,42-,43-,44-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1053.11 g/mol, XLogP of 5.74, 22 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56665066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).