methyl (2R)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate

C32H44BrN7O5 — CID 10628383

About methyl (2R)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2R)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 10628383) has the molecular formula C32H44BrN7O5 and a molecular weight of 686.65 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
• PubChem CID: 10628383
• Molecular Formula: C32H44BrN7O5
• Molecular Weight: 686.65 g/mol
• Exact Mass: 685.26
• IUPAC Name: methyl (2R)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
• SMILES: COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C32H44BrN7O5/c1-18(2)13-25(39-32(44)40-19(3)9-8-10-20(40)4)29(41)37-26(15-23-22-11-6-7-12-24(22)36-28(23)33)30(42)38-27(31(43)45-5)14-21-16-34-17-35-21/h6-7,11-12,16-20,25-27,36H,8-10,13-15H2,1-5H3,(H,34,35)(H,37,41)(H,38,42)(H,39,44)/t19-,20+,25-,26+,27+/m0/s1
• InChIKey: HJGILFUCFITJKJ-VYZHEGBNSA-N
• XLogP: 3.97
• TPSA: 161.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.65
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate?

The IUPAC name of methyl (2R)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 10628383) is methyl (2R)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate.

What is the SMILES notation for methyl (2R)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate?

The canonical SMILES for methyl (2R)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C.

What is the InChIKey of methyl (2R)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate?

The InChIKey is HJGILFUCFITJKJ-VYZHEGBNSA-N. The full InChI is InChI=1S/C32H44BrN7O5/c1-18(2)13-25(39-32(44)40-19(3)9-8-10-20(40)4)29(41)37-26(15-23-22-11-6-7-12-24(22)36-28(23)33)30(42)38-27(31(43)45-5)14-21-16-34-17-35-21/h6-7,11-12,16-20,25-27,36H,8-10,13-15H2,1-5H3,(H,34,35)(H,37,41)(H,38,42)(H,39,44)/t19-,20+,25-,26+,27+/m0/s1.

What are the key properties of methyl (2R)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate?

methyl (2R)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 686.65 g/mol, XLogP of 3.97, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 10628383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).