tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C35H41N5O6 — CID 131735260

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 131735260) has the molecular formula C35H41N5O6 and a molecular weight of 627.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 131735260
• Molecular Formula: C35H41N5O6
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.31
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1c2ncccc2C[C@H]1C(=O)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C35H41N5O6/c1-21(2)28(38-31(42)22(3)39(7)34(45)46-35(4,5)6)33(44)40-27(20-24-16-13-19-36-30(24)40)32(43)37-26-18-12-11-17-25(26)29(41)23-14-9-8-10-15-23/h8-19,21-22,27-28H,20H2,1-7H3,(H,37,43)(H,38,42)/t22-,27-,28-/m0/s1
• InChIKey: BVXWGULBJLBARH-FAQZDJIUSA-N
• XLogP: 4.61
• TPSA: 138.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 131735260) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1c2ncccc2C[C@H]1C(=O)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is BVXWGULBJLBARH-FAQZDJIUSA-N. The full InChI is InChI=1S/C35H41N5O6/c1-21(2)28(38-31(42)22(3)39(7)34(45)46-35(4,5)6)33(44)40-27(20-24-16-13-19-36-30(24)40)32(43)37-26-18-12-11-17-25(26)29(41)23-14-9-8-10-15-23/h8-19,21-22,27-28H,20H2,1-7H3,(H,37,43)(H,38,42)/t22-,27-,28-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 627.74 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 131735260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).