1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid

C21H30N4O6 — CID 130275852

About 1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid

1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 130275852) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
• PubChem CID: 130275852
• Molecular Formula: C21H30N4O6
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.22
• IUPAC Name: 1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1c2ncccc2CC1C(=O)O
• InChI: InChI=1S/C21H30N4O6/c1-6-12(2)16(24-20(30)31-21(3,4)5)18(27)23-11-15(26)25-14(19(28)29)10-13-8-7-9-22-17(13)25/h7-9,12,14,16H,6,10-11H2,1-5H3,(H,23,27)(H,24,30)(H,28,29)/t12-,14?,16-/m0/s1
• InChIKey: YEBIPZXUARXDQT-PDULFRILSA-N
• XLogP: 1.48
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?

The IUPAC name of 1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 130275852) is 1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1c2ncccc2CC1C(=O)O.

What is the InChIKey of 1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?

The InChIKey is YEBIPZXUARXDQT-PDULFRILSA-N. The full InChI is InChI=1S/C21H30N4O6/c1-6-12(2)16(24-20(30)31-21(3,4)5)18(27)23-11-15(26)25-14(19(28)29)10-13-8-7-9-22-17(13)25/h7-9,12,14,16H,6,10-11H2,1-5H3,(H,23,27)(H,24,30)(H,28,29)/t12-,14?,16-/m0/s1.

What are the key properties of 1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid?

1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 434.49 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 130275852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).