prop-2-enyl (2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate

C33H38N6O6 — CID 140801557

About prop-2-enyl (2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate

prop-2-enyl (2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 140801557) has the molecular formula C33H38N6O6 and a molecular weight of 614.70 g/mol. Its IUPAC name is prop-2-enyl (2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 140801557
• Molecular Formula: C33H38N6O6
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.29
• IUPAC Name: prop-2-enyl (2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1Cc2cccnc2N1C(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](Nc1ncccn1)[C@@H](C)CC
• InChI: InChI=1S/C33H38N6O6/c1-4-19-44-32(43)26-20-24-13-9-16-34-29(24)39(26)31(42)25(14-15-27(40)45-21-23-11-7-6-8-12-23)37-30(41)28(22(3)5-2)38-33-35-17-10-18-36-33/h4,6-13,16-18,22,25-26,28H,1,5,14-15,19-21H2,2-3H3,(H,37,41)(H,35,36,38)/t22-,25-,26-,28-/m0/s1
• InChIKey: VMMIUMZJPLWONY-FKPYENBGSA-N
• XLogP: 3.39
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of prop-2-enyl (2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate (CID 140801557) is prop-2-enyl (2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for prop-2-enyl (2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for prop-2-enyl (2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate is C=CCOC(=O)[C@@H]1Cc2cccnc2N1C(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](Nc1ncccn1)[C@@H](C)CC.

What is the InChIKey of prop-2-enyl (2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is VMMIUMZJPLWONY-FKPYENBGSA-N. The full InChI is InChI=1S/C33H38N6O6/c1-4-19-44-32(43)26-20-24-13-9-16-34-29(24)39(26)31(42)25(14-15-27(40)45-21-23-11-7-6-8-12-23)37-30(41)28(22(3)5-2)38-33-35-17-10-18-36-33/h4,6-13,16-18,22,25-26,28H,1,5,14-15,19-21H2,2-3H3,(H,37,41)(H,35,36,38)/t22-,25-,26-,28-/m0/s1.

What are the key properties of prop-2-enyl (2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate?

prop-2-enyl (2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 614.70 g/mol, XLogP of 3.39, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylamino)pentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 140801557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).