methyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate

C23H29N5O5 — CID 71009367

IUPACmethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cccnc21
InChIInChI=1S/C23H29N5O5/c1-12(2)8-16(23(32)33-4)25-22(31)18-10-14-9-17(14)28(18)19(30)11-27-21-15(6-5-7-24-21)20(26-27)13(3)29/h5-7,12,14,16-18H,8-11H2,1-4H3,(H,25,31)/t14-,16+,17-,18+/m1/s1
InChIKeyXNEIJRCPUOUTEN-SPUZQDLCSA-N
MW455.52 g/mol
LogP1.33
Rot. Bonds8

About methyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate (PubChem CID 71009367) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate
PubChem CID71009367
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Namemethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cccnc21
InChIInChI=1S/C23H29N5O5/c1-12(2)8-16(23(32)33-4)25-22(31)18-10-14-9-17(14)28(18)19(30)11-27-21-15(6-5-7-24-21)20(26-27)13(3)29/h5-7,12,14,16-18H,8-11H2,1-4H3,(H,25,31)/t14-,16+,17-,18+/m1/s1
InChIKeyXNEIJRCPUOUTEN-SPUZQDLCSA-N
XLogP1.33
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate (CID 71009367) is methyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cccnc21.
What is the InChIKey of methyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate?
The InChIKey is XNEIJRCPUOUTEN-SPUZQDLCSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-12(2)8-16(23(32)33-4)25-22(31)18-10-14-9-17(14)28(18)19(30)11-27-21-15(6-5-7-24-21)20(26-27)13(3)29/h5-7,12,14,16-18H,8-11H2,1-4H3,(H,25,31)/t14-,16+,17-,18+/m1/s1.
What are the key properties of methyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate has a molecular weight of 455.52 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 71009367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).