(2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide

C26H23F2N5O3 — CID 86758989

About (2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide

(2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide (PubChem CID 86758989) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
• PubChem CID: 86758989
• Molecular Formula: C26H23F2N5O3
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.18
• IUPAC Name: (2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
• SMILES: C[C@H](NC(=O)Nc1c(F)cccc1F)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C26H23F2N5O3/c1-15(29-26(36)31-22-18(27)12-8-13-19(22)28)24(34)32-23-25(35)33(2)20-14-7-6-11-17(20)21(30-23)16-9-4-3-5-10-16/h3-15,23H,1-2H3,(H,32,34)(H2,29,31,36)/t15-,23?/m0/s1
• InChIKey: HMEYTVXOZSLUBP-NGMICRHFSA-N
• XLogP: 3.43
• TPSA: 102.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide?

The IUPAC name of (2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide (CID 86758989) is (2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide.

What is the SMILES notation for (2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide?

The canonical SMILES for (2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide is C[C@H](NC(=O)Nc1c(F)cccc1F)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.

What is the InChIKey of (2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide?

The InChIKey is HMEYTVXOZSLUBP-NGMICRHFSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c1-15(29-26(36)31-22-18(27)12-8-13-19(22)28)24(34)32-23-25(35)33(2)20-14-7-6-11-17(20)21(30-23)16-9-4-3-5-10-16/h3-15,23H,1-2H3,(H,32,34)(H2,29,31,36)/t15-,23?/m0/s1.

What are the key properties of (2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide?

(2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide has a molecular weight of 491.50 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide is sourced from PubChem (CID 86758989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).