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

C36H38N4O5 — CID 70687999

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]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)Cc2ccc3ccccc3c2)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O
InChIInChI=1S/C36H38N4O5/c1-22(2)17-32(36(43)44)40-34(41)26-13-14-31(33(20-26)45-16-15-27-21-38-30-10-6-5-9-28(27)30)39-35(42)29(37)19-23-11-12-24-7-3-4-8-25(24)18-23/h3-14,18,20-22,29,32,38H,15-17,19,37H2,1-2H3,(H,39,42)(H,40,41)(H,43,44)/t29-,32-/m0/s1
InChIKeyYJJQBUVDPYMPHB-NYDCQLBNSA-N
MW606.72 g/mol
LogP5.68
Rot. Bonds13

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

(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid (PubChem CID 70687999) has the molecular formula C36H38N4O5 and a molecular weight of 606.72 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
PubChem CID70687999
Molecular FormulaC36H38N4O5
Molecular Weight606.72 g/mol
Exact Mass606.28
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]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)Cc2ccc3ccccc3c2)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O
InChIInChI=1S/C36H38N4O5/c1-22(2)17-32(36(43)44)40-34(41)26-13-14-31(33(20-26)45-16-15-27-21-38-30-10-6-5-9-28(27)30)39-35(42)29(37)19-23-11-12-24-7-3-4-8-25(24)18-23/h3-14,18,20-22,29,32,38H,15-17,19,37H2,1-2H3,(H,39,42)(H,40,41)(H,43,44)/t29-,32-/m0/s1
InChIKeyYJJQBUVDPYMPHB-NYDCQLBNSA-N
XLogP5.68
TPSA146.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 55.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid (CID 70687999) is (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]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-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]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)Cc2ccc3ccccc3c2)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is YJJQBUVDPYMPHB-NYDCQLBNSA-N. The full InChI is InChI=1S/C36H38N4O5/c1-22(2)17-32(36(43)44)40-34(41)26-13-14-31(33(20-26)45-16-15-27-21-38-30-10-6-5-9-28(27)30)39-35(42)29(37)19-23-11-12-24-7-3-4-8-25(24)18-23/h3-14,18,20-22,29,32,38H,15-17,19,37H2,1-2H3,(H,39,42)(H,40,41)(H,43,44)/t29-,32-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 606.72 g/mol, XLogP of 5.68, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70687999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).