ethyl 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate

C30H41N5O5 — CID 67777652

About ethyl 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate

ethyl 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate (PubChem CID 67777652) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate
• PubChem CID: 67777652
• Molecular Formula: C30H41N5O5
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.31
• IUPAC Name: ethyl 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate
• SMILES: CCOC(=O)c1nc([C@@H](Cc2c[nH]c3ccccc23)N(C(=O)[C@@H](N)CC(C)C)C(=O)N2CCCCCC2)oc1C
• InChI: InChI=1S/C30H41N5O5/c1-5-39-29(37)26-20(4)40-27(33-26)25(17-21-18-32-24-13-9-8-12-22(21)24)35(28(36)23(31)16-19(2)3)30(38)34-14-10-6-7-11-15-34/h8-9,12-13,18-19,23,25,32H,5-7,10-11,14-17,31H2,1-4H3/t23-,25+/m0/s1
• InChIKey: ACTYSPPFJVKIQU-UKILVPOCSA-N
• XLogP: 5.12
• TPSA: 134.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate?

The IUPAC name of ethyl 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate (CID 67777652) is ethyl 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate?

The canonical SMILES for ethyl 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc([C@@H](Cc2c[nH]c3ccccc23)N(C(=O)[C@@H](N)CC(C)C)C(=O)N2CCCCCC2)oc1C.

What is the InChIKey of ethyl 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate?

The InChIKey is ACTYSPPFJVKIQU-UKILVPOCSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-5-39-29(37)26-20(4)40-27(33-26)25(17-21-18-32-24-13-9-8-12-22(21)24)35(28(36)23(31)16-19(2)3)30(38)34-14-10-6-7-11-15-34/h8-9,12-13,18-19,23,25,32H,5-7,10-11,14-17,31H2,1-4H3/t23-,25+/m0/s1.

What are the key properties of ethyl 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate?

ethyl 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 551.69 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 67777652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).