N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide

C32H40BN5O5 — CID 67215257

IUPACN-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C32H40BN5O5/c1-30(2,3)26(36-27(39)25-14-19-10-8-9-11-23(19)35-25)29(41)38-18-21-15-22(38)17-37(21)28(40)24-13-12-20(16-34-24)33-42-31(4,5)32(6,7)43-33/h8-14,16,21-22,26,35H,15,17-18H2,1-7H3,(H,36,39)/t21-,22-,26+/m0/s1
InChIKeyZFVRJFHDAMWNJI-AOJNWGRGSA-N
MW585.51 g/mol
LogP3.13
Rot. Bonds5

About N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide (PubChem CID 67215257) has the molecular formula C32H40BN5O5 and a molecular weight of 585.51 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
PubChem CID67215257
Molecular FormulaC32H40BN5O5
Molecular Weight585.51 g/mol
Exact Mass585.31
IUPAC NameN-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C32H40BN5O5/c1-30(2,3)26(36-27(39)25-14-19-10-8-9-11-23(19)35-25)29(41)38-18-21-15-22(38)17-37(21)28(40)24-13-12-20(16-34-24)33-42-31(4,5)32(6,7)43-33/h8-14,16,21-22,26,35H,15,17-18H2,1-7H3,(H,36,39)/t21-,22-,26+/m0/s1
InChIKeyZFVRJFHDAMWNJI-AOJNWGRGSA-N
XLogP3.13
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide (CID 67215257) is N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is ZFVRJFHDAMWNJI-AOJNWGRGSA-N. The full InChI is InChI=1S/C32H40BN5O5/c1-30(2,3)26(36-27(39)25-14-19-10-8-9-11-23(19)35-25)29(41)38-18-21-15-22(38)17-37(21)28(40)24-13-12-20(16-34-24)33-42-31(4,5)32(6,7)43-33/h8-14,16,21-22,26,35H,15,17-18H2,1-7H3,(H,36,39)/t21-,22-,26+/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 585.51 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 67215257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).