(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C39H36N6O5 — CID 70685875

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C39H36N6O5/c40-30(17-25-21-42-32-11-5-2-8-28(25)32)38(47)44-34-14-13-23(19-36(34)50-16-15-24-20-41-31-10-4-1-7-27(24)31)37(46)45-35(39(48)49)18-26-22-43-33-12-6-3-9-29(26)33/h1-14,19-22,30,35,41-43H,15-18,40H2,(H,44,47)(H,45,46)(H,48,49)/t30-,35-/m0/s1
InChIKeyTUOKQLJVEIKFMD-QGRQJHSQSA-N
MW668.75 g/mol
LogP5.69
Rot. Bonds13

About (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 70685875) has the molecular formula C39H36N6O5 and a molecular weight of 668.75 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID70685875
Molecular FormulaC39H36N6O5
Molecular Weight668.75 g/mol
Exact Mass668.27
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C39H36N6O5/c40-30(17-25-21-42-32-11-5-2-8-28(25)32)38(47)44-34-14-13-23(19-36(34)50-16-15-24-20-41-31-10-4-1-7-27(24)31)37(46)45-35(39(48)49)18-26-22-43-33-12-6-3-9-29(26)33/h1-14,19-22,30,35,41-43H,15-18,40H2,(H,44,47)(H,45,46)(H,48,49)/t30-,35-/m0/s1
InChIKeyTUOKQLJVEIKFMD-QGRQJHSQSA-N
XLogP5.69
TPSA178.12 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 55.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]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-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 70685875) is (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is TUOKQLJVEIKFMD-QGRQJHSQSA-N. The full InChI is InChI=1S/C39H36N6O5/c40-30(17-25-21-42-32-11-5-2-8-28(25)32)38(47)44-34-14-13-23(19-36(34)50-16-15-24-20-41-31-10-4-1-7-27(24)31)37(46)45-35(39(48)49)18-26-22-43-33-12-6-3-9-29(26)33/h1-14,19-22,30,35,41-43H,15-18,40H2,(H,44,47)(H,45,46)(H,48,49)/t30-,35-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 668.75 g/mol, XLogP of 5.69, 13 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 70685875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).