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

C34H37N5O5 — CID 70692181

IUPAC(2S)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C34H37N5O5/c1-20(2)15-26(35)33(41)38-29-12-11-21(17-31(29)44-14-13-22-18-36-27-9-5-3-7-24(22)27)32(40)39-30(34(42)43)16-23-19-37-28-10-6-4-8-25(23)28/h3-12,17-20,26,30,36-37H,13-16,35H2,1-2H3,(H,38,41)(H,39,40)(H,42,43)/t26-,30-/m0/s1
InChIKeyLFVCDYNSNUXPQD-YZNIXAGQSA-N
MW595.70 g/mol
LogP5.01
Rot. Bonds13

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

(2S)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 70692181) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]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-4-methylpentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID70692181
Molecular FormulaC34H37N5O5
Molecular Weight595.70 g/mol
Exact Mass595.28
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C34H37N5O5/c1-20(2)15-26(35)33(41)38-29-12-11-21(17-31(29)44-14-13-22-18-36-27-9-5-3-7-24(22)27)32(40)39-30(34(42)43)16-23-19-37-28-10-6-4-8-25(23)28/h3-12,17-20,26,30,36-37H,13-16,35H2,1-2H3,(H,38,41)(H,39,40)(H,42,43)/t26-,30-/m0/s1
InChIKeyLFVCDYNSNUXPQD-YZNIXAGQSA-N
XLogP5.01
TPSA162.33 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 55.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]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-4-methylpentanoyl]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-4-methylpentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 70692181) is (2S)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]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-4-methylpentanoyl]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-4-methylpentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)C[C@H](N)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-4-methylpentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is LFVCDYNSNUXPQD-YZNIXAGQSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-20(2)15-26(35)33(41)38-29-12-11-21(17-31(29)44-14-13-22-18-36-27-9-5-3-7-24(22)27)32(40)39-30(34(42)43)16-23-19-37-28-10-6-4-8-25(23)28/h3-12,17-20,26,30,36-37H,13-16,35H2,1-2H3,(H,38,41)(H,39,40)(H,42,43)/t26-,30-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 595.70 g/mol, XLogP of 5.01, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 70692181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).