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Ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C31H43N5O7 — CID 67462213

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-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(CCC(C)O)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H43N5O7/c1-6-42-30(41)36-18-16-35(17-19-36)29(40)24(14-15-26(38)43-31(3,4)5)34-28(39)25-20-23(13-12-21(2)37)32-27(33-25)22-10-8-7-9-11-22/h7-11,20-21,24,37H,6,12-19H2,1-5H3,(H,34,39)/t21?,24-/m0/s1
InChIKeyWJMQWVDKFKIZQO-FHZUCYEKSA-N
MW597.71 g/mol
LogP2.98
Rot. Bonds11

About Ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

Ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 67462213) has the molecular formula C31H43N5O7 and a molecular weight of 597.71 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound NameEthyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
PubChem CID67462213
Molecular FormulaC31H43N5O7
Molecular Weight597.71 g/mol
Exact Mass597.32
IUPAC Nameethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-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(CCC(C)O)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H43N5O7/c1-6-42-30(41)36-18-16-35(17-19-36)29(40)24(14-15-26(38)43-31(3,4)5)34-28(39)25-20-23(13-12-21(2)37)32-27(33-25)22-10-8-7-9-11-22/h7-11,20-21,24,37H,6,12-19H2,1-5H3,(H,34,39)/t21?,24-/m0/s1
InChIKeyWJMQWVDKFKIZQO-FHZUCYEKSA-N
XLogP2.98
TPSA151.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The IUPAC name of Ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 67462213) is ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for Ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The canonical SMILES for Ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-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(CCC(C)O)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of Ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The InChIKey is WJMQWVDKFKIZQO-FHZUCYEKSA-N. The full InChI is InChI=1S/C31H43N5O7/c1-6-42-30(41)36-18-16-35(17-19-36)29(40)24(14-15-26(38)43-31(3,4)5)34-28(39)25-20-23(13-12-21(2)37)32-27(33-25)22-10-8-7-9-11-22/h7-11,20-21,24,37H,6,12-19H2,1-5H3,(H,34,39)/t21?,24-/m0/s1.
What are the key properties of Ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
Ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67462213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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