5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

C31H30N4O2 — CID 163231662

About 5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide (PubChem CID 163231662) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide.

Molecular Properties

• Compound Name: 5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
• PubChem CID: 163231662
• Molecular Formula: C31H30N4O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.24
• IUPAC Name: 5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
• SMILES: Cc1ccc(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cc1C(=O)N[C@H](C)c1cccc2ccccc12
• InChI: InChI=1S/C31H30N4O2/c1-19-14-15-23(35-31(37)28(32)16-22-18-33-29-13-6-5-11-26(22)29)17-27(19)30(36)34-20(2)24-12-7-9-21-8-3-4-10-25(21)24/h3-15,17-18,20,28,33H,16,32H2,1-2H3,(H,34,36)(H,35,37)/t20-,28+/m1/s1
• InChIKey: SMSYTDWPSHSPSY-NGOKVRLYSA-N
• XLogP: 5.63
• TPSA: 100.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?

The IUPAC name of 5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide (CID 163231662) is 5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide.

What is the SMILES notation for 5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?

The canonical SMILES for 5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide is Cc1ccc(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cc1C(=O)N[C@H](C)c1cccc2ccccc12.

What is the InChIKey of 5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?

The InChIKey is SMSYTDWPSHSPSY-NGOKVRLYSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-19-14-15-23(35-31(37)28(32)16-22-18-33-29-13-6-5-11-26(22)29)17-27(19)30(36)34-20(2)24-12-7-9-21-8-3-4-10-25(21)24/h3-15,17-18,20,28,33H,16,32H2,1-2H3,(H,34,36)(H,35,37)/t20-,28+/m1/s1.

What are the key properties of 5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?

5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide has a molecular weight of 490.61 g/mol, XLogP of 5.63, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide is sourced from PubChem (CID 163231662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).