N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-3-methyl-2-oxobutanamide

About N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-3-methyl-2-oxobutanamide

N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-3-methyl-2-oxobutanamide (PubChem CID 67385087) has the molecular formula C27H31F4N3O5S and a molecular weight of 585.62 g/mol. Its IUPAC name is N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-3-methyl-2-oxobutanamide.

Molecular Properties

Compound Name	N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-3-methyl-2-oxobutanamide
PubChem CID	67385087
Molecular Formula	C27H31F4N3O5S
Molecular Weight	585.62 g/mol
Exact Mass	585.19
IUPAC Name	N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-3-methyl-2-oxobutanamide
SMILES	CC(C)(NC(=O)[C@H](CS(=O)(=O)CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NCc1ccccc1
InChI	InChI=1S/C27H31F4N3O5S/c1-26(2,23(35)25(37)32-14-17-6-4-3-5-7-17)34-24(36)21(16-40(38,39)15-18-8-9-18)33-22(27(29,30)31)19-10-12-20(28)13-11-19/h3-7,10-13,18,21-22,33H,8-9,14-16H2,1-2H3,(H,32,37)(H,34,36)/t21-,22-/m0/s1
InChIKey	PLGXXINPMPVPAI-VXKWHMMOSA-N
XLogP	2.99
TPSA	121.44 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-3-methyl-2-oxobutanamide?

The IUPAC name of N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-3-methyl-2-oxobutanamide (CID 67385087) is N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-3-methyl-2-oxobutanamide.

What is the SMILES notation for N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-3-methyl-2-oxobutanamide?

The canonical SMILES for N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-3-methyl-2-oxobutanamide is CC(C)(NC(=O)[C@H](CS(=O)(=O)CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NCc1ccccc1.

What is the InChIKey of N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-3-methyl-2-oxobutanamide?

The InChIKey is PLGXXINPMPVPAI-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H31F4N3O5S/c1-26(2,23(35)25(37)32-14-17-6-4-3-5-7-17)34-24(36)21(16-40(38,39)15-18-8-9-18)33-22(27(29,30)31)19-10-12-20(28)13-11-19/h3-7,10-13,18,21-22,33H,8-9,14-16H2,1-2H3,(H,32,37)(H,34,36)/t21-,22-/m0/s1.

What are the key properties of N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-3-methyl-2-oxobutanamide?

N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-3-methyl-2-oxobutanamide has a molecular weight of 585.62 g/mol, XLogP of 2.99, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-3-methyl-2-oxobutanamide is sourced from PubChem (CID 67385087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).