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

C28H40N4O4 — CID 44583347

IUPAC(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O
InChIInChI=1S/C28H40N4O4/c1-17(2)24(31-26(35)21(29)15-18-10-8-7-9-11-18)27(36)32(6)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
InChIKeyDDYLEAUSYRMSGP-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]amino]-N,3-dimethylbutanamide

(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 44583347) 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]amino]-N,3-dimethylbutanamide.

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]amino]-N,3-dimethylbutanamide
PubChem CID44583347
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]amino]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O
InChIInChI=1S/C28H40N4O4/c1-17(2)24(31-26(35)21(29)15-18-10-8-7-9-11-18)27(36)32(6)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
InChIKeyDDYLEAUSYRMSGP-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]amino]-N,3-dimethylbutanamide with MolForge

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Related Compounds

(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
benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate
CID 131722734
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide
CID 25034055
(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
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 70475994
(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanamide
CID 7023501
(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide
CID 25033789
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18223403
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 38359873
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide
CID 87606099

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]amino]-N,3-dimethylbutanamide?
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]amino]-N,3-dimethylbutanamide (CID 44583347) is (2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-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-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,3-dimethylbutanamide?
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]amino]-N,3-dimethylbutanamide is CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O.
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]amino]-N,3-dimethylbutanamide?
The InChIKey is DDYLEAUSYRMSGP-FIXSFTCYSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-17(2)24(31-26(35)21(29)15-18-10-8-7-9-11-18)27(36)32(6)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]amino]-N,3-dimethylbutanamide?
(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,3-dimethylbutanamide 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]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 44583347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).