ethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate

C23H34N4O5 — CID 143215587

IUPACethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CC2(C)C=C(C#N)C=CC2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H34N4O5/c1-6-31-21(30)27-12-10-26(11-13-27)19(28)18(25-20(29)32-22(2,3)4)15-23(5)9-7-8-17(14-23)16-24/h7-8,14,18H,6,9-13,15H2,1-5H3,(H,25,29)/t18-,23?/m0/s1
InChIKeyDJMRNQBHMPAKLJ-XNUZUHMRSA-N
MW446.55 g/mol
LogP2.99
Rot. Bonds5

About ethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate (PubChem CID 143215587) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
PubChem CID143215587
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Nameethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CC2(C)C=C(C#N)C=CC2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H34N4O5/c1-6-31-21(30)27-12-10-26(11-13-27)19(28)18(25-20(29)32-22(2,3)4)15-23(5)9-7-8-17(14-23)16-24/h7-8,14,18H,6,9-13,15H2,1-5H3,(H,25,29)/t18-,23?/m0/s1
InChIKeyDJMRNQBHMPAKLJ-XNUZUHMRSA-N
XLogP2.99
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 68600107
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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 66854441
tert-butyl N-[(2R)-1-(4-methylpiperazin-1-yl)-3-[[(2R)-3-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 167343702
tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate
CID 57169179
butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 87120286
ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 70793923
3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20825377
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate
CID 87455469
butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-triazol-4-yl)propanoyl]piperazine-1-carboxylate
CID 68602163
4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid
CID 134304916

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate (CID 143215587) is ethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CC2(C)C=C(C#N)C=CC2)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The InChIKey is DJMRNQBHMPAKLJ-XNUZUHMRSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-6-31-21(30)27-12-10-26(11-13-27)19(28)18(25-20(29)32-22(2,3)4)15-23(5)9-7-8-17(14-23)16-24/h7-8,14,18H,6,9-13,15H2,1-5H3,(H,25,29)/t18-,23?/m0/s1.
What are the key properties of ethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-3-(3-cyano-1-methylcyclohexa-2,4-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 143215587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).