1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-4-methoxyindole-2-carboxylic acid

C24H29BrN4O6 — CID 175458433

About 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-4-methoxyindole-2-carboxylic acid

1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-4-methoxyindole-2-carboxylic acid (PubChem CID 175458433) has the molecular formula C24H29BrN4O6 and a molecular weight of 549.42 g/mol. Its IUPAC name is 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-4-methoxyindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-4-methoxyindole-2-carboxylic acid
• PubChem CID: 175458433
• Molecular Formula: C24H29BrN4O6
• Molecular Weight: 549.42 g/mol
• Exact Mass: 548.13
• IUPAC Name: 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-4-methoxyindole-2-carboxylic acid
• SMILES: COc1cc(Br)cc2c1cc(C(=O)O)n2[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O
• InChI: InChI=1S/C24H29BrN4O6/c1-35-20-10-14(25)9-17-15(20)11-19(24(33)34)29(17)18(7-12-4-5-12)23(32)28-16(21(26)30)8-13-3-2-6-27-22(13)31/h9-13,16,18H,2-8H2,1H3,(H2,26,30)(H,27,31)(H,28,32)(H,33,34)/t13-,16-,18-/m0/s1
• InChIKey: RMPFUWKSPGZBAW-OWQGQXMQSA-N
• XLogP: 2.34
• TPSA: 152.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.42
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-4-methoxyindole-2-carboxylic acid?

The IUPAC name of 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-4-methoxyindole-2-carboxylic acid (CID 175458433) is 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-4-methoxyindole-2-carboxylic acid.

What is the SMILES notation for 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-4-methoxyindole-2-carboxylic acid?

The canonical SMILES for 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-4-methoxyindole-2-carboxylic acid is COc1cc(Br)cc2c1cc(C(=O)O)n2[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O.

What is the InChIKey of 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-4-methoxyindole-2-carboxylic acid?

The InChIKey is RMPFUWKSPGZBAW-OWQGQXMQSA-N. The full InChI is InChI=1S/C24H29BrN4O6/c1-35-20-10-14(25)9-17-15(20)11-19(24(33)34)29(17)18(7-12-4-5-12)23(32)28-16(21(26)30)8-13-3-2-6-27-22(13)31/h9-13,16,18H,2-8H2,1H3,(H2,26,30)(H,27,31)(H,28,32)(H,33,34)/t13-,16-,18-/m0/s1.

What are the key properties of 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-4-methoxyindole-2-carboxylic acid?

1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-4-methoxyindole-2-carboxylic acid has a molecular weight of 549.42 g/mol, XLogP of 2.34, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-4-methoxyindole-2-carboxylic acid is sourced from PubChem (CID 175458433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).