ethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C31H42N4O7 — CID 24831235

IUPACethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(CCCO)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H42N4O7/c1-5-41-30(40)35-17-15-34(16-18-35)29(39)24(13-14-27(37)42-31(2,3)4)33-28(38)26-21-22(10-9-19-36)20-25(32-26)23-11-7-6-8-12-23/h6-8,11-12,20-21,24,36H,5,9-10,13-19H2,1-4H3,(H,33,38)/t24-/m0/s1
InChIKeyNWROUJFZRNUYMZ-DEOSSOPVSA-N
MW582.70 g/mol
LogP3.19
Rot. Bonds11

About ethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 24831235) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
PubChem CID24831235
Molecular FormulaC31H42N4O7
Molecular Weight582.70 g/mol
Exact Mass582.31
IUPAC Nameethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(CCCO)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H42N4O7/c1-5-41-30(40)35-17-15-34(16-18-35)29(39)24(13-14-27(37)42-31(2,3)4)33-28(38)26-21-22(10-9-19-36)20-25(32-26)23-11-7-6-8-12-23/h6-8,11-12,20-21,24,36H,5,9-10,13-19H2,1-4H3,(H,33,38)/t24-/m0/s1
InChIKeyNWROUJFZRNUYMZ-DEOSSOPVSA-N
XLogP3.19
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 24831235) is ethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(CCCO)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The InChIKey is NWROUJFZRNUYMZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H42N4O7/c1-5-41-30(40)35-17-15-34(16-18-35)29(39)24(13-14-27(37)42-31(2,3)4)33-28(38)26-21-22(10-9-19-36)20-25(32-26)23-11-7-6-8-12-23/h6-8,11-12,20-21,24,36H,5,9-10,13-19H2,1-4H3,(H,33,38)/t24-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24831235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).