(2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

C27H31FN4O3 — CID 23376859

About (2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

(2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (PubChem CID 23376859) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is (2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.

Molecular Properties

• Compound Name: (2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
• PubChem CID: 23376859
• Molecular Formula: C27H31FN4O3
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.24
• IUPAC Name: (2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
• SMILES: C=CCC(C(N)=O)[C@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2F)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C27H31FN4O3/c1-5-10-17(24(29)33)20(15-16(2)3)26(34)31-25-27(35)32(4)22-14-9-7-12-19(22)23(30-25)18-11-6-8-13-21(18)28/h5-9,11-14,16-17,20,25H,1,10,15H2,2-4H3,(H2,29,33)(H,31,34)/t17?,20-,25+/m0/s1
• InChIKey: XIJPGXLAPQMLMM-KLIUHABISA-N
• XLogP: 3.42
• TPSA: 104.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?

The IUPAC name of (2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (CID 23376859) is (2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.

What is the SMILES notation for (2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?

The canonical SMILES for (2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is C=CCC(C(N)=O)[C@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2F)c2ccccc2N(C)C1=O.

What is the InChIKey of (2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?

The InChIKey is XIJPGXLAPQMLMM-KLIUHABISA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-5-10-17(24(29)33)20(15-16(2)3)26(34)31-25-27(35)32(4)22-14-9-7-12-19(22)23(30-25)18-11-6-8-13-21(18)28/h5-9,11-14,16-17,20,25H,1,10,15H2,2-4H3,(H2,29,33)(H,31,34)/t17?,20-,25+/m0/s1.

What are the key properties of (2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?

(2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide has a molecular weight of 478.57 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 23376859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).