2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid

C29H39N5O4S — CID 10840476

About 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid

2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid (PubChem CID 10840476) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid
• PubChem CID: 10840476
• Molecular Formula: C29H39N5O4S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.27
• IUPAC Name: 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid
• SMILES: CCc1sc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
• InChI: InChI=1S/C29H39N5O4S/c1-4-24-25(28(36)37)33-27(39-24)23(16-19-17-30-21-12-8-7-11-20(19)21)31-26(35)22(15-18(2)3)32-29(38)34-13-9-5-6-10-14-34/h7-8,11-12,17-18,22-23,30H,4-6,9-10,13-16H2,1-3H3,(H,31,35)(H,32,38)(H,36,37)/t22-,23+/m0/s1
• InChIKey: PAPJDCLJDVFZKU-XZOQPEGZSA-N
• XLogP: 5.29
• TPSA: 127.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid (CID 10840476) is 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid is CCc1sc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O.

What is the InChIKey of 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid?

The InChIKey is PAPJDCLJDVFZKU-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H39N5O4S/c1-4-24-25(28(36)37)33-27(39-24)23(16-19-17-30-21-12-8-7-11-20(19)21)31-26(35)22(15-18(2)3)32-29(38)34-13-9-5-6-10-14-34/h7-8,11-12,17-18,22-23,30H,4-6,9-10,13-16H2,1-3H3,(H,31,35)(H,32,38)(H,36,37)/t22-,23+/m0/s1.

What are the key properties of 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid?

2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 553.73 g/mol, XLogP of 5.29, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 10840476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).