tert-butyl N-[4-[[(2S)-1-amino-3-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamate

C28H35N5O6 — CID 59568557

About tert-butyl N-[4-[[(2S)-1-amino-3-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamate

tert-butyl N-[4-[[(2S)-1-amino-3-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamate (PubChem CID 59568557) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2S)-1-amino-3-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(2S)-1-amino-3-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamate
• PubChem CID: 59568557
• Molecular Formula: C28H35N5O6
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.26
• IUPAC Name: tert-butyl N-[4-[[(2S)-1-amino-3-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamate
• SMILES: CN1Cc2cc(-c3ccc(C[C@H](NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)C(N)=O)cc3)cnc2C1=O
• InChI: InChI=1S/C28H35N5O6/c1-27(2,3)39-26(37)32-28(9-11-38-12-10-28)25(36)31-21(23(29)34)13-17-5-7-18(8-6-17)19-14-20-16-33(4)24(35)22(20)30-15-19/h5-8,14-15,21H,9-13,16H2,1-4H3,(H2,29,34)(H,31,36)(H,32,37)/t21-/m0/s1
• InChIKey: BFOAVELYPVHHJT-NRFANRHFSA-N
• XLogP: 1.92
• TPSA: 152.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2S)-1-amino-3-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[(2S)-1-amino-3-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamate (CID 59568557) is tert-butyl N-[4-[[(2S)-1-amino-3-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(2S)-1-amino-3-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[(2S)-1-amino-3-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamate is CN1Cc2cc(-c3ccc(C[C@H](NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)C(N)=O)cc3)cnc2C1=O.

What is the InChIKey of tert-butyl N-[4-[[(2S)-1-amino-3-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamate?

The InChIKey is BFOAVELYPVHHJT-NRFANRHFSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-27(2,3)39-26(37)32-28(9-11-38-12-10-28)25(36)31-21(23(29)34)13-17-5-7-18(8-6-17)19-14-20-16-33(4)24(35)22(20)30-15-19/h5-8,14-15,21H,9-13,16H2,1-4H3,(H2,29,34)(H,31,36)(H,32,37)/t21-/m0/s1.

What are the key properties of tert-butyl N-[4-[[(2S)-1-amino-3-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamate?

tert-butyl N-[4-[[(2S)-1-amino-3-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamate has a molecular weight of 537.62 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(2S)-1-amino-3-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamate is sourced from PubChem (CID 59568557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).