(3S)-3-[(2S)-butan-2-yl]-N-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

C23H28N4O3 — CID 163292552

About (3S)-3-[(2S)-butan-2-yl]-N-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

(3S)-3-[(2S)-butan-2-yl]-N-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (PubChem CID 163292552) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (3S)-3-[(2S)-butan-2-yl]-N-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-[(2S)-butan-2-yl]-N-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
• PubChem CID: 163292552
• Molecular Formula: C23H28N4O3
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.22
• IUPAC Name: (3S)-3-[(2S)-butan-2-yl]-N-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
• SMILES: CC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)Nc1ccc(=O)n(CC2CC2)c1
• InChI: InChI=1S/C23H28N4O3/c1-3-15(2)21-22(29)25-19-7-5-4-6-17(19)13-27(21)23(30)24-18-10-11-20(28)26(14-18)12-16-8-9-16/h4-7,10-11,14-16,21H,3,8-9,12-13H2,1-2H3,(H,24,30)(H,25,29)/t15-,21-/m0/s1
• InChIKey: QHUQQSLVLRWFED-BTYIYWSLSA-N
• XLogP: 3.66
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-butan-2-yl]-N-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?

The IUPAC name of (3S)-3-[(2S)-butan-2-yl]-N-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (CID 163292552) is (3S)-3-[(2S)-butan-2-yl]-N-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

What is the SMILES notation for (3S)-3-[(2S)-butan-2-yl]-N-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?

The canonical SMILES for (3S)-3-[(2S)-butan-2-yl]-N-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is CC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)Nc1ccc(=O)n(CC2CC2)c1.

What is the InChIKey of (3S)-3-[(2S)-butan-2-yl]-N-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?

The InChIKey is QHUQQSLVLRWFED-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-3-15(2)21-22(29)25-19-7-5-4-6-17(19)13-27(21)23(30)24-18-10-11-20(28)26(14-18)12-16-8-9-16/h4-7,10-11,14-16,21H,3,8-9,12-13H2,1-2H3,(H,24,30)(H,25,29)/t15-,21-/m0/s1.

What are the key properties of (3S)-3-[(2S)-butan-2-yl]-N-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?

(3S)-3-[(2S)-butan-2-yl]-N-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2S)-butan-2-yl]-N-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 163292552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).