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

C32H38N4O7 — CID 24831552

IUPACethyl 4-[(2S)-2-[[4-(furan-3-yl)-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(-c3ccoc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H38N4O7/c1-5-42-31(40)36-16-14-35(15-17-36)30(39)25(11-12-28(37)43-32(2,3)4)34-29(38)27-20-24(23-13-18-41-21-23)19-26(33-27)22-9-7-6-8-10-22/h6-10,13,18-21,25H,5,11-12,14-17H2,1-4H3,(H,34,38)/t25-/m0/s1
InChIKeyBJPCCRKHFCAUHV-VWLOTQADSA-N
MW590.68 g/mol
LogP4.53
Rot. Bonds9

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

ethyl 4-[(2S)-2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 24831552) has the molecular formula C32H38N4O7 and a molecular weight of 590.68 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
PubChem CID24831552
Molecular FormulaC32H38N4O7
Molecular Weight590.68 g/mol
Exact Mass590.27
IUPAC Nameethyl 4-[(2S)-2-[[4-(furan-3-yl)-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(-c3ccoc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H38N4O7/c1-5-42-31(40)36-16-14-35(15-17-36)30(39)25(11-12-28(37)43-32(2,3)4)34-29(38)27-20-24(23-13-18-41-21-23)19-26(33-27)22-9-7-6-8-10-22/h6-10,13,18-21,25H,5,11-12,14-17H2,1-4H3,(H,34,38)/t25-/m0/s1
InChIKeyBJPCCRKHFCAUHV-VWLOTQADSA-N
XLogP4.53
TPSA131.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[[4-(furan-3-yl)-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-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 24831552) is ethyl 4-[(2S)-2-[[4-(furan-3-yl)-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-(furan-3-yl)-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-(furan-3-yl)-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(-c3ccoc3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The InChIKey is BJPCCRKHFCAUHV-VWLOTQADSA-N. The full InChI is InChI=1S/C32H38N4O7/c1-5-42-31(40)36-16-14-35(15-17-36)30(39)25(11-12-28(37)43-32(2,3)4)34-29(38)27-20-24(23-13-18-41-21-23)19-26(33-27)22-9-7-6-8-10-22/h6-10,13,18-21,25H,5,11-12,14-17H2,1-4H3,(H,34,38)/t25-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 590.68 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[[4-(furan-3-yl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24831552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).