ethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate

C38H46N4O7 — CID 66651695

IUPACethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(Cc2ccc(C(=O)OC(C)(C)C)cc2)NC(=O)c2cc(C3CC3COC)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C38H46N4O7/c1-6-48-37(46)42-18-16-41(17-19-42)35(44)33(20-25-12-14-27(15-13-25)36(45)49-38(2,3)4)40-34(43)32-23-28(30-21-29(30)24-47-5)22-31(39-32)26-10-8-7-9-11-26/h7-15,22-23,29-30,33H,6,16-21,24H2,1-5H3,(H,40,43)
InChIKeyUICCYVPSDHUOIV-UHFFFAOYSA-N
MW670.81 g/mol
LogP5.10
Rot. Bonds11

About ethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate (PubChem CID 66651695) has the molecular formula C38H46N4O7 and a molecular weight of 670.81 g/mol. Its IUPAC name is ethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
PubChem CID66651695
Molecular FormulaC38H46N4O7
Molecular Weight670.81 g/mol
Exact Mass670.34
IUPAC Nameethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(Cc2ccc(C(=O)OC(C)(C)C)cc2)NC(=O)c2cc(C3CC3COC)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C38H46N4O7/c1-6-48-37(46)42-18-16-41(17-19-42)35(44)33(20-25-12-14-27(15-13-25)36(45)49-38(2,3)4)40-34(43)32-23-28(30-21-29(30)24-47-5)22-31(39-32)26-10-8-7-9-11-26/h7-15,22-23,29-30,33H,6,16-21,24H2,1-5H3,(H,40,43)
InChIKeyUICCYVPSDHUOIV-UHFFFAOYSA-N
XLogP5.10
TPSA127.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid
CID 24830442
tert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate
CID 175263556
tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate
CID 175263554
4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid
CID 67462173
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
CID 67464030
ethyl 4-[(2S)-2-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67459649
4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid
CID 67465160
ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651846
[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
CID 42630489
ethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67459610
ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651657
ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 66651722

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate (CID 66651695) is ethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(Cc2ccc(C(=O)OC(C)(C)C)cc2)NC(=O)c2cc(C3CC3COC)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate?
The InChIKey is UICCYVPSDHUOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O7/c1-6-48-37(46)42-18-16-41(17-19-42)35(44)33(20-25-12-14-27(15-13-25)36(45)49-38(2,3)4)40-34(43)32-23-28(30-21-29(30)24-47-5)22-31(39-32)26-10-8-7-9-11-26/h7-15,22-23,29-30,33H,6,16-21,24H2,1-5H3,(H,40,43).
What are the key properties of ethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate has a molecular weight of 670.81 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66651695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).