ethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate

C22H33ClN4O5 — CID 140558082

IUPACethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N1CC[C@H](NC(=O)c2nc(Cl)c(CC)[nH]2)[C@H](OCCC(C)C)C1
InChIInChI=1S/C22H33ClN4O5/c1-5-15-20(23)26-21(24-15)22(30)25-16-9-11-27(13-17(16)32-12-10-14(3)4)18(28)7-8-19(29)31-6-2/h7-8,14,16-17H,5-6,9-13H2,1-4H3,(H,24,26)(H,25,30)/b8-7+/t16-,17+/m0/s1
InChIKeyMELKMUFWYSEOHF-UAEOLWBESA-N
MW468.98 g/mol
LogP2.51
Rot. Bonds10

About ethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate

ethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate (PubChem CID 140558082) has the molecular formula C22H33ClN4O5 and a molecular weight of 468.98 g/mol. Its IUPAC name is ethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate
PubChem CID140558082
Molecular FormulaC22H33ClN4O5
Molecular Weight468.98 g/mol
Exact Mass468.21
IUPAC Nameethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N1CC[C@H](NC(=O)c2nc(Cl)c(CC)[nH]2)[C@H](OCCC(C)C)C1
InChIInChI=1S/C22H33ClN4O5/c1-5-15-20(23)26-21(24-15)22(30)25-16-9-11-27(13-17(16)32-12-10-14(3)4)18(28)7-8-19(29)31-6-2/h7-8,14,16-17H,5-6,9-13H2,1-4H3,(H,24,26)(H,25,30)/b8-7+/t16-,17+/m0/s1
InChIKeyMELKMUFWYSEOHF-UAEOLWBESA-N
XLogP2.51
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate (CID 140558082) is ethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)N1CC[C@H](NC(=O)c2nc(Cl)c(CC)[nH]2)[C@H](OCCC(C)C)C1.
What is the InChIKey of ethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate?
The InChIKey is MELKMUFWYSEOHF-UAEOLWBESA-N. The full InChI is InChI=1S/C22H33ClN4O5/c1-5-15-20(23)26-21(24-15)22(30)25-16-9-11-27(13-17(16)32-12-10-14(3)4)18(28)7-8-19(29)31-6-2/h7-8,14,16-17H,5-6,9-13H2,1-4H3,(H,24,26)(H,25,30)/b8-7+/t16-,17+/m0/s1.
What are the key properties of ethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate?
ethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate has a molecular weight of 468.98 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 140558082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).