N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-pentylpyrrolo[2,3-b]pyridine-3-carboxamide

C19H28N4O2 — CID 155538637

IUPACN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-pentylpyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc21
InChIInChI=1S/C19H28N4O2/c1-5-6-7-11-23-12-14(13-9-8-10-21-17(13)23)18(25)22-15(16(20)24)19(2,3)4/h8-10,12,15H,5-7,11H2,1-4H3,(H2,20,24)(H,22,25)/t15-/m1/s1
InChIKeyQDZHLYBDQFZWCJ-OAHLLOKOSA-N
MW344.46 g/mol
LogP2.86
Rot. Bonds7

About N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-pentylpyrrolo[2,3-b]pyridine-3-carboxamide

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-pentylpyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 155538637) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-pentylpyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-pentylpyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID155538637
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-pentylpyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc21
InChIInChI=1S/C19H28N4O2/c1-5-6-7-11-23-12-14(13-9-8-10-21-17(13)23)18(25)22-15(16(20)24)19(2,3)4/h8-10,12,15H,5-7,11H2,1-4H3,(H2,20,24)(H,22,25)/t15-/m1/s1
InChIKeyQDZHLYBDQFZWCJ-OAHLLOKOSA-N
XLogP2.86
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-pentylpyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-pentylpyrrolo[2,3-b]pyridine-3-carboxamide (CID 155538637) is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-pentylpyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-pentylpyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-pentylpyrrolo[2,3-b]pyridine-3-carboxamide is CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc21.
What is the InChIKey of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-pentylpyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is QDZHLYBDQFZWCJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-5-6-7-11-23-12-14(13-9-8-10-21-17(13)23)18(25)22-15(16(20)24)19(2,3)4/h8-10,12,15H,5-7,11H2,1-4H3,(H2,20,24)(H,22,25)/t15-/m1/s1.
What are the key properties of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-pentylpyrrolo[2,3-b]pyridine-3-carboxamide?
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-pentylpyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-pentylpyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 155538637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).