(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(hydroxymethylamino)-1-oxopropan-2-yl]-N,3-dimethylbutanamide

C30H43FN4O5 — CID 140538567

About (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(hydroxymethylamino)-1-oxopropan-2-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(hydroxymethylamino)-1-oxopropan-2-yl]-N,3-dimethylbutanamide (PubChem CID 140538567) has the molecular formula C30H43FN4O5 and a molecular weight of 558.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(hydroxymethylamino)-1-oxopropan-2-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(hydroxymethylamino)-1-oxopropan-2-yl]-N,3-dimethylbutanamide
• PubChem CID: 140538567
• Molecular Formula: C30H43FN4O5
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.32
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(hydroxymethylamino)-1-oxopropan-2-yl]-N,3-dimethylbutanamide
• SMILES: CC(C)[C@@H](C(=O)N(C)[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(=O)NCO)N(C)C(=O)[C@@H](N)Cc1ccc(F)cc1
• InChI: InChI=1S/C30H43FN4O5/c1-18(2)26(35(7)28(39)23(32)15-19-8-11-21(31)12-9-19)29(40)34(6)24(27(38)33-17-36)16-20-10-13-25(37)22(14-20)30(3,4)5/h8-14,18,23-24,26,36-37H,15-17,32H2,1-7H3,(H,33,38)/t23-,24-,26-/m0/s1
• InChIKey: QOTFHUIKOFSAGZ-GNKBHMEESA-N
• XLogP: 2.32
• TPSA: 136.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(hydroxymethylamino)-1-oxopropan-2-yl]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(hydroxymethylamino)-1-oxopropan-2-yl]-N,3-dimethylbutanamide (CID 140538567) is (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(hydroxymethylamino)-1-oxopropan-2-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(hydroxymethylamino)-1-oxopropan-2-yl]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(hydroxymethylamino)-1-oxopropan-2-yl]-N,3-dimethylbutanamide is CC(C)[C@@H](C(=O)N(C)[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(=O)NCO)N(C)C(=O)[C@@H](N)Cc1ccc(F)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(hydroxymethylamino)-1-oxopropan-2-yl]-N,3-dimethylbutanamide?

The InChIKey is QOTFHUIKOFSAGZ-GNKBHMEESA-N. The full InChI is InChI=1S/C30H43FN4O5/c1-18(2)26(35(7)28(39)23(32)15-19-8-11-21(31)12-9-19)29(40)34(6)24(27(38)33-17-36)16-20-10-13-25(37)22(14-20)30(3,4)5/h8-14,18,23-24,26,36-37H,15-17,32H2,1-7H3,(H,33,38)/t23-,24-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(hydroxymethylamino)-1-oxopropan-2-yl]-N,3-dimethylbutanamide?

(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(hydroxymethylamino)-1-oxopropan-2-yl]-N,3-dimethylbutanamide has a molecular weight of 558.70 g/mol, XLogP of 2.32, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(hydroxymethylamino)-1-oxopropan-2-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 140538567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).