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

C30H42FN3O5 — CID 87606623

IUPAC(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[(4-fluorophenyl)methyl]-3-hydroxypropanoyl]-methylamino]-N,3-dimethylbutanamide
SMILESCC(C)[C@@H](C(=O)N(C)[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O)N(C)C(=O)C(CO)Cc1ccc(F)cc1
InChIInChI=1S/C30H42FN3O5/c1-18(2)26(34(7)28(38)21(17-35)14-19-8-11-22(31)12-9-19)29(39)33(6)24(27(32)37)16-20-10-13-25(36)23(15-20)30(3,4)5/h8-13,15,18,21,24,26,35-36H,14,16-17H2,1-7H3,(H2,32,37)/t21?,24-,26-/m0/s1
InChIKeyTYNFFGQOFPAAJQ-KLZDYHPHSA-N
MW543.68 g/mol
LogP3.02
Rot. Bonds11

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

(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[(4-fluorophenyl)methyl]-3-hydroxypropanoyl]-methylamino]-N,3-dimethylbutanamide (PubChem CID 87606623) has the molecular formula C30H42FN3O5 and a molecular weight of 543.68 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[(4-fluorophenyl)methyl]-3-hydroxypropanoyl]-methylamino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[(4-fluorophenyl)methyl]-3-hydroxypropanoyl]-methylamino]-N,3-dimethylbutanamide
PubChem CID87606623
Molecular FormulaC30H42FN3O5
Molecular Weight543.68 g/mol
Exact Mass543.31
IUPAC Name(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[(4-fluorophenyl)methyl]-3-hydroxypropanoyl]-methylamino]-N,3-dimethylbutanamide
SMILESCC(C)[C@@H](C(=O)N(C)[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O)N(C)C(=O)C(CO)Cc1ccc(F)cc1
InChIInChI=1S/C30H42FN3O5/c1-18(2)26(34(7)28(38)21(17-35)14-19-8-11-22(31)12-9-19)29(39)33(6)24(27(32)37)16-20-10-13-25(36)23(15-20)30(3,4)5/h8-13,15,18,21,24,26,35-36H,14,16-17H2,1-7H3,(H2,32,37)/t21?,24-,26-/m0/s1
InChIKeyTYNFFGQOFPAAJQ-KLZDYHPHSA-N
XLogP3.02
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[(4-fluorophenyl)methyl]-3-hydroxypropanoyl]-methylamino]-N,3-dimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[(4-fluorophenyl)methyl]-3-hydroxypropanoyl]-methylamino]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[(4-fluorophenyl)methyl]-3-hydroxypropanoyl]-methylamino]-N,3-dimethylbutanamide (CID 87606623) is (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[(4-fluorophenyl)methyl]-3-hydroxypropanoyl]-methylamino]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[(4-fluorophenyl)methyl]-3-hydroxypropanoyl]-methylamino]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[(4-fluorophenyl)methyl]-3-hydroxypropanoyl]-methylamino]-N,3-dimethylbutanamide is CC(C)[C@@H](C(=O)N(C)[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O)N(C)C(=O)C(CO)Cc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[(4-fluorophenyl)methyl]-3-hydroxypropanoyl]-methylamino]-N,3-dimethylbutanamide?
The InChIKey is TYNFFGQOFPAAJQ-KLZDYHPHSA-N. The full InChI is InChI=1S/C30H42FN3O5/c1-18(2)26(34(7)28(38)21(17-35)14-19-8-11-22(31)12-9-19)29(39)33(6)24(27(32)37)16-20-10-13-25(36)23(15-20)30(3,4)5/h8-13,15,18,21,24,26,35-36H,14,16-17H2,1-7H3,(H2,32,37)/t21?,24-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[(4-fluorophenyl)methyl]-3-hydroxypropanoyl]-methylamino]-N,3-dimethylbutanamide?
(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[(4-fluorophenyl)methyl]-3-hydroxypropanoyl]-methylamino]-N,3-dimethylbutanamide has a molecular weight of 543.68 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[(4-fluorophenyl)methyl]-3-hydroxypropanoyl]-methylamino]-N,3-dimethylbutanamide is sourced from PubChem (CID 87606623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).