1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C29H38N4O7 — CID 123393415

IUPAC1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCC(NC(=O)C(NC(=O)COc1ccc(-c2cccc(C(C)O)c2)cc1)C(C)C)C(=O)N1CCCC(C(=O)O)N1
InChIInChI=1S/C29H38N4O7/c1-17(2)26(27(36)30-18(3)28(37)33-14-6-9-24(32-33)29(38)39)31-25(35)16-40-23-12-10-20(11-13-23)22-8-5-7-21(15-22)19(4)34/h5,7-8,10-13,15,17-19,24,26,32,34H,6,9,14,16H2,1-4H3,(H,30,36)(H,31,35)(H,38,39)
InChIKeyKWRNOANBMBPYAE-UHFFFAOYSA-N
MW554.64 g/mol
LogP2.01
Rot. Bonds11

About 1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 123393415) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is 1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID123393415
Molecular FormulaC29H38N4O7
Molecular Weight554.64 g/mol
Exact Mass554.27
IUPAC Name1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCC(NC(=O)C(NC(=O)COc1ccc(-c2cccc(C(C)O)c2)cc1)C(C)C)C(=O)N1CCCC(C(=O)O)N1
InChIInChI=1S/C29H38N4O7/c1-17(2)26(27(36)30-18(3)28(37)33-14-6-9-24(32-33)29(38)39)31-25(35)16-40-23-12-10-20(11-13-23)22-8-5-7-21(15-22)19(4)34/h5,7-8,10-13,15,17-19,24,26,32,34H,6,9,14,16H2,1-4H3,(H,30,36)(H,31,35)(H,38,39)
InChIKeyKWRNOANBMBPYAE-UHFFFAOYSA-N
XLogP2.01
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 126629927
lithium (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 140627488
1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123457952
2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123937634
1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 163415440
1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123709747
[(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium
CID 163854914
1-[2-[(2-ethyl-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
CID 123928346
2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide
CID 123742488
1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 163557595
(2R)-3-methyl-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]butanoic acid
CID 9157303
[(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 162156881

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of 1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 123393415) is 1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is CC(NC(=O)C(NC(=O)COc1ccc(-c2cccc(C(C)O)c2)cc1)C(C)C)C(=O)N1CCCC(C(=O)O)N1.
What is the InChIKey of 1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is KWRNOANBMBPYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-17(2)26(27(36)30-18(3)28(37)33-14-6-9-24(32-33)29(38)39)31-25(35)16-40-23-12-10-20(11-13-23)22-8-5-7-21(15-22)19(4)34/h5,7-8,10-13,15,17-19,24,26,32,34H,6,9,14,16H2,1-4H3,(H,30,36)(H,31,35)(H,38,39).
What are the key properties of 1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 554.64 g/mol, XLogP of 2.01, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 123393415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).