N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide

C25H37N5O6 — CID 143239747

About N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide

N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide (PubChem CID 143239747) has the molecular formula C25H37N5O6 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide.

Molecular Properties

• Compound Name: N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide
• PubChem CID: 143239747
• Molecular Formula: C25H37N5O6
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.27
• IUPAC Name: N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NC(CCC(=O)N(C)C)C(=O)N(C)OC)cc12
• InChI: InChI=1S/C25H37N5O6/c1-15(2)13-19(28-24(33)20-14-16-17(26-20)9-8-10-21(16)35-6)23(32)27-18(25(34)30(5)36-7)11-12-22(31)29(3)4/h8-10,14-15,18-19,26H,11-13H2,1-7H3,(H,27,32)(H,28,33)/t18?,19-/m0/s1
• InChIKey: SZYQVFFWGNDCED-GGYWPGCISA-N
• XLogP: 1.69
• TPSA: 133.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide?

The IUPAC name of N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide (CID 143239747) is N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide.

What is the SMILES notation for N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide?

The canonical SMILES for N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NC(CCC(=O)N(C)C)C(=O)N(C)OC)cc12.

What is the InChIKey of N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide?

The InChIKey is SZYQVFFWGNDCED-GGYWPGCISA-N. The full InChI is InChI=1S/C25H37N5O6/c1-15(2)13-19(28-24(33)20-14-16-17(26-20)9-8-10-21(16)35-6)23(32)27-18(25(34)30(5)36-7)11-12-22(31)29(3)4/h8-10,14-15,18-19,26H,11-13H2,1-7H3,(H,27,32)(H,28,33)/t18?,19-/m0/s1.

What are the key properties of N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide?

N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide has a molecular weight of 503.60 g/mol, XLogP of 1.69, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methoxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-N,N',N'-trimethylpentanediamide is sourced from PubChem (CID 143239747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).