(5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-6-hydroxy-3-oxo-1-phenylhexan-2-yl]-N-methyl-4-oxohexanamide

C28H37N3O6 — CID 147371834

IUPAC(5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-6-hydroxy-3-oxo-1-phenylhexan-2-yl]-N-methyl-4-oxohexanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)CCCO
InChIInChI=1S/C28H37N3O6/c1-19(30-28(37)23(29)17-21-10-12-22(33)13-11-21)25(34)14-15-27(36)31(2)24(26(35)9-6-16-32)18-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,23-24,32-33H,6,9,14-18,29H2,1-2H3,(H,30,37)/t19-,23+,24+/m1/s1
InChIKeyDJGCCVHYSIMKGJ-YGOYIFOWSA-N
MW511.62 g/mol
LogP1.53
Rot. Bonds15

About (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-6-hydroxy-3-oxo-1-phenylhexan-2-yl]-N-methyl-4-oxohexanamide

(5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-6-hydroxy-3-oxo-1-phenylhexan-2-yl]-N-methyl-4-oxohexanamide (PubChem CID 147371834) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-6-hydroxy-3-oxo-1-phenylhexan-2-yl]-N-methyl-4-oxohexanamide.

Molecular Properties

Compound Name(5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-6-hydroxy-3-oxo-1-phenylhexan-2-yl]-N-methyl-4-oxohexanamide
PubChem CID147371834
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Name(5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-6-hydroxy-3-oxo-1-phenylhexan-2-yl]-N-methyl-4-oxohexanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)CCCO
InChIInChI=1S/C28H37N3O6/c1-19(30-28(37)23(29)17-21-10-12-22(33)13-11-21)25(34)14-15-27(36)31(2)24(26(35)9-6-16-32)18-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,23-24,32-33H,6,9,14-18,29H2,1-2H3,(H,30,37)/t19-,23+,24+/m1/s1
InChIKeyDJGCCVHYSIMKGJ-YGOYIFOWSA-N
XLogP1.53
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methyl-4-oxohexanamide
CID 158113566
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[1-[(3-methyl-2-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 173196797
2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide
CID 10460365
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71379751
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 71379764
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(2-methylsulfonylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 22810700
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 19950021
(2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 155903715
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[methyl-[(2S)-1-[methyl(3-methylsulfinylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 22810691
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]propanamide
CID 18598850
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-4-methylpentanamide
CID 14019922

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-6-hydroxy-3-oxo-1-phenylhexan-2-yl]-N-methyl-4-oxohexanamide?
The IUPAC name of (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-6-hydroxy-3-oxo-1-phenylhexan-2-yl]-N-methyl-4-oxohexanamide (CID 147371834) is (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-6-hydroxy-3-oxo-1-phenylhexan-2-yl]-N-methyl-4-oxohexanamide.
What is the SMILES notation for (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-6-hydroxy-3-oxo-1-phenylhexan-2-yl]-N-methyl-4-oxohexanamide?
The canonical SMILES for (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-6-hydroxy-3-oxo-1-phenylhexan-2-yl]-N-methyl-4-oxohexanamide is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)CCCO.
What is the InChIKey of (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-6-hydroxy-3-oxo-1-phenylhexan-2-yl]-N-methyl-4-oxohexanamide?
The InChIKey is DJGCCVHYSIMKGJ-YGOYIFOWSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-19(30-28(37)23(29)17-21-10-12-22(33)13-11-21)25(34)14-15-27(36)31(2)24(26(35)9-6-16-32)18-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,23-24,32-33H,6,9,14-18,29H2,1-2H3,(H,30,37)/t19-,23+,24+/m1/s1.
What are the key properties of (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-6-hydroxy-3-oxo-1-phenylhexan-2-yl]-N-methyl-4-oxohexanamide?
(5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-6-hydroxy-3-oxo-1-phenylhexan-2-yl]-N-methyl-4-oxohexanamide has a molecular weight of 511.62 g/mol, XLogP of 1.53, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-6-hydroxy-3-oxo-1-phenylhexan-2-yl]-N-methyl-4-oxohexanamide is sourced from PubChem (CID 147371834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).