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

C41H37N5O5 — CID 70690010

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

(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 70690010) has the molecular formula C41H37N5O5 and a molecular weight of 679.78 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]-3-(1H-indol-3-yl)propanoic 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]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 70690010
• Molecular Formula: C41H37N5O5
• Molecular Weight: 679.78 g/mol
• Exact Mass: 679.28
• IUPAC Name: (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: N[C@@H](Cc1ccc2ccccc2c1)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
• InChI: InChI=1S/C41H37N5O5/c42-33(20-25-13-14-26-7-1-2-8-27(26)19-25)40(48)45-36-16-15-28(22-38(36)51-18-17-29-23-43-34-11-5-3-9-31(29)34)39(47)46-37(41(49)50)21-30-24-44-35-12-6-4-10-32(30)35/h1-16,19,22-24,33,37,43-44H,17-18,20-21,42H2,(H,45,48)(H,46,47)(H,49,50)/t33-,37-/m0/s1
• InChIKey: JXJCIYYKPNMIAX-WNOXWKSXSA-N
• XLogP: 6.36
• TPSA: 162.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.78
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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]-3-(1H-indol-3-yl)propanoic 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]-3-(1H-indol-3-yl)propanoic acid (CID 70690010) is (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]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-naphthalen-2-ylpropanoyl]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-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is N[C@@H](Cc1ccc2ccccc2c1)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-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is JXJCIYYKPNMIAX-WNOXWKSXSA-N. The full InChI is InChI=1S/C41H37N5O5/c42-33(20-25-13-14-26-7-1-2-8-27(26)19-25)40(48)45-36-16-15-28(22-38(36)51-18-17-29-23-43-34-11-5-3-9-31(29)34)39(47)46-37(41(49)50)21-30-24-44-35-12-6-4-10-32(30)35/h1-16,19,22-24,33,37,43-44H,17-18,20-21,42H2,(H,45,48)(H,46,47)(H,49,50)/t33-,37-/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]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 679.78 g/mol, XLogP of 6.36, 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-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 70690010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).