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

C33H39N5O5 — CID 10603414

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

2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-oxazole-4-carboxylic acid (PubChem CID 10603414) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-oxazole-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-phenyl-1,3-oxazole-4-carboxylic acid
• PubChem CID: 10603414
• Molecular Formula: C33H39N5O5
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.30
• IUPAC Name: 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
• SMILES: CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(-c2ccccc2)o1
• InChI: InChI=1S/C33H39N5O5/c1-21(2)18-26(36-33(42)38-16-10-3-4-11-17-38)30(39)35-27(19-23-20-34-25-15-9-8-14-24(23)25)31-37-28(32(40)41)29(43-31)22-12-6-5-7-13-22/h5-9,12-15,20-21,26-27,34H,3-4,10-11,16-19H2,1-2H3,(H,35,39)(H,36,42)(H,40,41)/t26-,27+/m0/s1
• InChIKey: QRKUSMQJMUQDFZ-RRPNLBNLSA-N
• XLogP: 5.92
• TPSA: 140.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	5.92
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-phenyl-1,3-oxazole-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-phenyl-1,3-oxazole-4-carboxylic acid (CID 10603414) is 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-oxazole-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-phenyl-1,3-oxazole-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-phenyl-1,3-oxazole-4-carboxylic acid is CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(-c2ccccc2)o1.

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

The InChIKey is QRKUSMQJMUQDFZ-RRPNLBNLSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-21(2)18-26(36-33(42)38-16-10-3-4-11-17-38)30(39)35-27(19-23-20-34-25-15-9-8-14-24(23)25)31-37-28(32(40)41)29(43-31)22-12-6-5-7-13-22/h5-9,12-15,20-21,26-27,34H,3-4,10-11,16-19H2,1-2H3,(H,35,39)(H,36,42)(H,40,41)/t26-,27+/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-phenyl-1,3-oxazole-4-carboxylic acid?

2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 585.71 g/mol, XLogP of 5.92, 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-phenyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 10603414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).