[5-carbamoyl-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate

C32H40N4O4 — CID 171457761

IUPAC[5-carbamoyl-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc([C@H](C)C(=O)OCn2ccc3c(NC4C5CC6CC4CC(O)(C6)C5)c(C(N)=O)cnc32)cc1
InChIInChI=1S/C32H40N4O4/c1-18(2)10-20-4-6-22(7-5-20)19(3)31(38)40-17-36-9-8-25-28(26(29(33)37)16-34-30(25)36)35-27-23-11-21-12-24(27)15-32(39,13-21)14-23/h4-9,16,18-19,21,23-24,27,39H,10-15,17H2,1-3H3,(H2,33,37)(H,34,35)/t19-,21?,23?,24?,27?,32?/m0/s1
InChIKeyDGVLXQVTUVLJOR-JFSJLMKHSA-N
MW544.70 g/mol
LogP4.99
Rot. Bonds9

About [5-carbamoyl-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate

[5-carbamoyl-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 171457761) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is [5-carbamoyl-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[5-carbamoyl-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID171457761
Molecular FormulaC32H40N4O4
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC Name[5-carbamoyl-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc([C@H](C)C(=O)OCn2ccc3c(NC4C5CC6CC4CC(O)(C6)C5)c(C(N)=O)cnc32)cc1
InChIInChI=1S/C32H40N4O4/c1-18(2)10-20-4-6-22(7-5-20)19(3)31(38)40-17-36-9-8-25-28(26(29(33)37)16-34-30(25)36)35-27-23-11-21-12-24(27)15-32(39,13-21)14-23/h4-9,16,18-19,21,23-24,27,39H,10-15,17H2,1-3H3,(H2,33,37)(H,34,35)/t19-,21?,23?,24?,27?,32?/m0/s1
InChIKeyDGVLXQVTUVLJOR-JFSJLMKHSA-N
XLogP4.99
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-carbamoyl-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [5-carbamoyl-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate (CID 171457761) is [5-carbamoyl-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [5-carbamoyl-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [5-carbamoyl-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc([C@H](C)C(=O)OCn2ccc3c(NC4C5CC6CC4CC(O)(C6)C5)c(C(N)=O)cnc32)cc1.
What is the InChIKey of [5-carbamoyl-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is DGVLXQVTUVLJOR-JFSJLMKHSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-18(2)10-20-4-6-22(7-5-20)19(3)31(38)40-17-36-9-8-25-28(26(29(33)37)16-34-30(25)36)35-27-23-11-21-12-24(27)15-32(39,13-21)14-23/h4-9,16,18-19,21,23-24,27,39H,10-15,17H2,1-3H3,(H2,33,37)(H,34,35)/t19-,21?,23?,24?,27?,32?/m0/s1.
What are the key properties of [5-carbamoyl-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
[5-carbamoyl-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 544.70 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carbamoyl-4-[(5-hydroxy-2-adamantyl)amino]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 171457761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).