(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

C32H30N8O4 — CID 53392680

IUPAC(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
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1nc(NCc2ccccc2)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
InChIInChI=1S/C32H30N8O4/c41-28(42)26(14-20-17-33-24-12-6-4-10-22(20)24)36-31-38-30(35-16-19-8-2-1-3-9-19)39-32(40-31)37-27(29(43)44)15-21-18-34-25-13-7-5-11-23(21)25/h1-13,17-18,26-27,33-34H,14-16H2,(H,41,42)(H,43,44)(H3,35,36,37,38,39,40)/t26-,27-/m0/s1
InChIKeyNLRHBFWRWZGLBY-SVBPBHIXSA-N
MW590.64 g/mol
LogP4.66
Rot. Bonds13

About (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

(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 (PubChem CID 53392680) has the molecular formula C32H30N8O4 and a molecular weight of 590.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53392680
Molecular FormulaC32H30N8O4
Molecular Weight590.64 g/mol
Exact Mass590.24
IUPAC Name(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
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1nc(NCc2ccccc2)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
InChIInChI=1S/C32H30N8O4/c41-28(42)26(14-20-17-33-24-12-6-4-10-22(20)24)36-31-38-30(35-16-19-8-2-1-3-9-19)39-32(40-31)37-27(29(43)44)15-21-18-34-25-13-7-5-11-23(21)25/h1-13,17-18,26-27,33-34H,14-16H2,(H,41,42)(H,43,44)(H3,35,36,37,38,39,40)/t26-,27-/m0/s1
InChIKeyNLRHBFWRWZGLBY-SVBPBHIXSA-N
XLogP4.66
TPSA180.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 54.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1nc(NCc2ccccc2)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1.
What is the InChIKey of (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?
The InChIKey is NLRHBFWRWZGLBY-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H30N8O4/c41-28(42)26(14-20-17-33-24-12-6-4-10-22(20)24)36-31-38-30(35-16-19-8-2-1-3-9-19)39-32(40-31)37-27(29(43)44)15-21-18-34-25-13-7-5-11-23(21)25/h1-13,17-18,26-27,33-34H,14-16H2,(H,41,42)(H,43,44)(H3,35,36,37,38,39,40)/t26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 590.64 g/mol, XLogP of 4.66, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53392680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).