(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide

C29H33N5O3 — CID 59081964

About (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide

(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide (PubChem CID 59081964) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide
• PubChem CID: 59081964
• Molecular Formula: C29H33N5O3
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.26
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide
• SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCCCN
• InChI: InChI=1S/C29H33N5O3/c1-19(35)33-27(17-23-18-32-25-10-5-4-9-24(23)25)29(37)34-26(28(36)31-14-6-13-30)16-20-11-12-21-7-2-3-8-22(21)15-20/h2-5,7-12,15,18,26-27,32H,6,13-14,16-17,30H2,1H3,(H,31,36)(H,33,35)(H,34,37)/t26-,27-/m0/s1
• InChIKey: SSHVIVFABZJBPQ-SVBPBHIXSA-N
• XLogP: 2.56
• TPSA: 129.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide (CID 59081964) is (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCCCN.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide?

The InChIKey is SSHVIVFABZJBPQ-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-19(35)33-27(17-23-18-32-25-10-5-4-9-24(23)25)29(37)34-26(28(36)31-14-6-13-30)16-20-11-12-21-7-2-3-8-22(21)15-20/h2-5,7-12,15,18,26-27,32H,6,13-14,16-17,30H2,1H3,(H,31,36)(H,33,35)(H,34,37)/t26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide?

(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide has a molecular weight of 499.62 g/mol, XLogP of 2.56, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 59081964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).