(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-3-yl)propanoic acid

C54H52N16O8 — CID 53391948

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-3-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-3-yl)propanoic acid (PubChem CID 53391948) 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-3-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-3-yl)propanoic acid
• PubChem CID: 53391948
• Molecular Formula: C54H52N16O8
• Molecular Weight: 1053.11 g/mol
• Exact Mass: 1052.42
• 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-3-yl)propanoic acid
• SMILES: O=C(O)[C@H](Cc1c[nH]c2ccccc12)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
• InChI: InChI=1S/C54H52N16O8/c71-45(72)41(21-29-25-55-37-13-5-1-9-33(29)37)59-49-63-50(60-42(46(73)74)22-30-26-56-38-14-6-2-10-34(30)38)66-53(65-49)69-17-19-70(20-18-69)54-67-51(61-43(47(75)76)23-31-27-57-39-15-7-3-11-35(31)39)64-52(68-54)62-44(48(77)78)24-32-28-58-40-16-8-4-12-36(32)40/h1-16,25-28,41-44,55-58H,17-24H2,(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
• InChIKey: BGBAEFJLMXQZNV-ITMZJIMRSA-N
• XLogP: 5.74
• TPSA: 344.30 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1053.11
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

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-3-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-3-yl)propanoic acid (CID 53391948) 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-3-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-3-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-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)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-3-yl)propanoic acid?

The InChIKey is BGBAEFJLMXQZNV-ITMZJIMRSA-N. The full InChI is InChI=1S/C54H52N16O8/c71-45(72)41(21-29-25-55-37-13-5-1-9-33(29)37)59-49-63-50(60-42(46(73)74)22-30-26-56-38-14-6-2-10-34(30)38)66-53(65-49)69-17-19-70(20-18-69)54-67-51(61-43(47(75)76)23-31-27-57-39-15-7-3-11-35(31)39)64-52(68-54)62-44(48(77)78)24-32-28-58-40-16-8-4-12-36(32)40/h1-16,25-28,41-44,55-58H,17-24H2,(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-3-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-3-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-3-yl)propanoic acid is sourced from PubChem (CID 53391948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).