(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide

C28H40N4O4 — CID 44583346

IUPAC(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O)N(C)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C28H40N4O4/c1-17(2)24(32(6)27(36)21(29)15-18-10-8-7-9-11-18)26(35)31-22(25(30)34)16-19-12-13-23(33)20(14-19)28(3,4)5/h7-14,17,21-22,24,33H,15-16,29H2,1-6H3,(H2,30,34)(H,31,35)/t21-,22-,24-/m0/s1
InChIKeyYVXMJXGRTMHZBR-FIXSFTCYSA-N
MW496.65 g/mol
LogP2.26
Rot. Bonds10

About (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide

(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide (PubChem CID 44583346) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide
PubChem CID44583346
Molecular FormulaC28H40N4O4
Molecular Weight496.65 g/mol
Exact Mass496.30
IUPAC Name(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O)N(C)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C28H40N4O4/c1-17(2)24(32(6)27(36)21(29)15-18-10-8-7-9-11-18)26(35)31-22(25(30)34)16-19-12-13-23(33)20(14-19)28(3,4)5/h7-14,17,21-22,24,33H,15-16,29H2,1-6H3,(H2,30,34)(H,31,35)/t21-,22-,24-/m0/s1
InChIKeyYVXMJXGRTMHZBR-FIXSFTCYSA-N
XLogP2.26
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide (CID 44583346) is (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide is CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O)N(C)C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide?
The InChIKey is YVXMJXGRTMHZBR-FIXSFTCYSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-17(2)24(32(6)27(36)21(29)15-18-10-8-7-9-11-18)26(35)31-22(25(30)34)16-19-12-13-23(33)20(14-19)28(3,4)5/h7-14,17,21-22,24,33H,15-16,29H2,1-6H3,(H2,30,34)(H,31,35)/t21-,22-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide?
(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide has a molecular weight of 496.65 g/mol, XLogP of 2.26, 10 rotatable bonds, 4 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-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanamide is sourced from PubChem (CID 44583346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).