(3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H26N4O4 — CID 163293096

About (3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 163293096) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is (3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
• PubChem CID: 163293096
• Molecular Formula: C22H26N4O4
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.20
• IUPAC Name: (3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
• SMILES: CC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)c1ccc(C(=O)N2CC(O)C2)[nH]1
• InChI: InChI=1S/C22H26N4O4/c1-3-13(2)19-20(28)24-16-7-5-4-6-14(16)10-26(19)22(30)18-9-8-17(23-18)21(29)25-11-15(27)12-25/h4-9,13,15,19,23,27H,3,10-12H2,1-2H3,(H,24,28)/t13-,19-/m0/s1
• InChIKey: FJPHIKOHGUESQD-DJJJIMSYSA-N
• XLogP: 1.84
• TPSA: 105.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?

The IUPAC name of (3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 163293096) is (3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

What is the SMILES notation for (3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?

The canonical SMILES for (3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)c1ccc(C(=O)N2CC(O)C2)[nH]1.

What is the InChIKey of (3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?

The InChIKey is FJPHIKOHGUESQD-DJJJIMSYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-3-13(2)19-20(28)24-16-7-5-4-6-14(16)10-26(19)22(30)18-9-8-17(23-18)21(29)25-11-15(27)12-25/h4-9,13,15,19,23,27H,3,10-12H2,1-2H3,(H,24,28)/t13-,19-/m0/s1.

What are the key properties of (3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?

(3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 410.47 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 163293096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).