4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide

C34H43N3O7 — CID 175345501

IUPAC4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
SMILESCOc1cccc(CC(=O)NC(C(=O)NC(Cc2ccccc2)C(O)CCC(=O)O)C(C)C)c1.NC(=O)Cc1ccccc1
InChIInChI=1S/C26H34N2O6.C8H9NO/c1-17(2)25(28-23(30)16-19-10-7-11-20(14-19)34-3)26(33)27-21(22(29)12-13-24(31)32)15-18-8-5-4-6-9-18;9-8(10)6-7-4-2-1-3-5-7/h4-11,14,17,21-22,25,29H,12-13,15-16H2,1-3H3,(H,27,33)(H,28,30)(H,31,32);1-5H,6H2,(H2,9,10)
InChIKeyVIPAZIHLBNKSKB-UHFFFAOYSA-N
MW605.73 g/mol
LogP3.05
Rot. Bonds15

About 4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide

4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide (PubChem CID 175345501) has the molecular formula C34H43N3O7 and a molecular weight of 605.73 g/mol. Its IUPAC name is 4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide.

Molecular Properties

Compound Name4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
PubChem CID175345501
Molecular FormulaC34H43N3O7
Molecular Weight605.73 g/mol
Exact Mass605.31
IUPAC Name4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
SMILESCOc1cccc(CC(=O)NC(C(=O)NC(Cc2ccccc2)C(O)CCC(=O)O)C(C)C)c1.NC(=O)Cc1ccccc1
InChIInChI=1S/C26H34N2O6.C8H9NO/c1-17(2)25(28-23(30)16-19-10-7-11-20(14-19)34-3)26(33)27-21(22(29)12-13-24(31)32)15-18-8-5-4-6-9-18;9-8(10)6-7-4-2-1-3-5-7/h4-11,14,17,21-22,25,29H,12-13,15-16H2,1-3H3,(H,27,33)(H,28,30)(H,31,32);1-5H,6H2,(H2,9,10)
InChIKeyVIPAZIHLBNKSKB-UHFFFAOYSA-N
XLogP3.05
TPSA168.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.73
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide with MolForge

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Related Compounds

(4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
CID 175066846
(4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
CID 175064569
(4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide
CID 137482990
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 73053973
(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid
CID 151502801
5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid
CID 175059949
methyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 46936917
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 129035635
(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide
CID 86582484
(2S)-2-[[(2S,3S)-2-[[(4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 140717989
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide?
The IUPAC name of 4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide (CID 175345501) is 4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide.
What is the SMILES notation for 4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide?
The canonical SMILES for 4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide is COc1cccc(CC(=O)NC(C(=O)NC(Cc2ccccc2)C(O)CCC(=O)O)C(C)C)c1.NC(=O)Cc1ccccc1.
What is the InChIKey of 4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide?
The InChIKey is VIPAZIHLBNKSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6.C8H9NO/c1-17(2)25(28-23(30)16-19-10-7-11-20(14-19)34-3)26(33)27-21(22(29)12-13-24(31)32)15-18-8-5-4-6-9-18;9-8(10)6-7-4-2-1-3-5-7/h4-11,14,17,21-22,25,29H,12-13,15-16H2,1-3H3,(H,27,33)(H,28,30)(H,31,32);1-5H,6H2,(H2,9,10).
What are the key properties of 4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide?
4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide has a molecular weight of 605.73 g/mol, XLogP of 3.05, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide is sourced from PubChem (CID 175345501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).