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

C34H37N5O5 — CID 57404287

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O
InChIInChI=1S/C34H37N5O5/c1-20(2)15-30(34(42)43)39-32(40)21-11-12-29(31(17-21)44-14-13-22-18-36-27-9-5-3-7-24(22)27)38-33(41)26(35)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
InChIKeyWECRAWSJRPGSST-YZNIXAGQSA-N
MW595.70 g/mol
LogP5.01
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]-4-methylpentanoic acid

(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid (PubChem CID 57404287) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 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]-4-methylpentanoic 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]-4-methylpentanoic acid
PubChem CID57404287
Molecular FormulaC34H37N5O5
Molecular Weight595.70 g/mol
Exact Mass595.28
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O
InChIInChI=1S/C34H37N5O5/c1-20(2)15-30(34(42)43)39-32(40)21-11-12-29(31(17-21)44-14-13-22-18-36-27-9-5-3-7-24(22)27)38-33(41)26(35)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
InChIKeyWECRAWSJRPGSST-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-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic 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]-4-methylpentanoic 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]-4-methylpentanoic acid (CID 57404287) is (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic 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]-4-methylpentanoic 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]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O.
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]-4-methylpentanoic acid?
The InChIKey is WECRAWSJRPGSST-YZNIXAGQSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-20(2)15-30(34(42)43)39-32(40)21-11-12-29(31(17-21)44-14-13-22-18-36-27-9-5-3-7-24(22)27)38-33(41)26(35)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-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic 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-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 57404287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).