methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate

C23H31N5O3 — CID 59965608

IUPACmethyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate
SMILESC=C(N)N1CCCC(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cnc[nH]3)cc2)C1
InChIInChI=1S/C23H31N5O3/c1-15(20(23(30)31-3)11-17-5-4-10-28(13-17)16(2)24)27-22(29)19-8-6-18(7-9-19)21-12-25-14-26-21/h6-9,12,14-15,17,20H,2,4-5,10-11,13,24H2,1,3H3,(H,25,26)(H,27,29)/t15-,17?,20-/m1/s1
InChIKeyXJKOQONAMHQINV-QMBUQHDCSA-N
MW425.53 g/mol
LogP2.52
Rot. Bonds8

About methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate

methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate (PubChem CID 59965608) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate
PubChem CID59965608
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Namemethyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate
SMILESC=C(N)N1CCCC(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cnc[nH]3)cc2)C1
InChIInChI=1S/C23H31N5O3/c1-15(20(23(30)31-3)11-17-5-4-10-28(13-17)16(2)24)27-22(29)19-8-6-18(7-9-19)21-12-25-14-26-21/h6-9,12,14-15,17,20H,2,4-5,10-11,13,24H2,1,3H3,(H,25,26)(H,27,29)/t15-,17?,20-/m1/s1
InChIKeyXJKOQONAMHQINV-QMBUQHDCSA-N
XLogP2.52
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-((S)-2-amino-3-oxo-3-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propyl)-3,5-dimethylbenzamide
CID 10343492
(2S)-6-methyl-N-[(1S)-1-[5-(2-methyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 147833215
(3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione
CID 155140207
(3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione
CID 155140505
4-[4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]-N,N-dimethylbenzamide
CID 3235310
ethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate
CID 57395447
ethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate
CID 57402466
4-(4-(2-isopropyl-4-(6-methylpyridin-2-yl)-1H-imidazol-5-yl)pyridin-2-yl)-N-(tetrahydro-2H-pyran-4-yl)benzamide
CID 9848057
4-((S)-2-amino-3-oxo-3-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propyl)benzamide
CID 11742693
1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)piperidine-3-carboxamide
CID 44589486
(2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506853
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-[4-(oxolan-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162659197

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate?
The IUPAC name of methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate (CID 59965608) is methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate?
The canonical SMILES for methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate is C=C(N)N1CCCC(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cnc[nH]3)cc2)C1.
What is the InChIKey of methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate?
The InChIKey is XJKOQONAMHQINV-QMBUQHDCSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-15(20(23(30)31-3)11-17-5-4-10-28(13-17)16(2)24)27-22(29)19-8-6-18(7-9-19)21-12-25-14-26-21/h6-9,12,14-15,17,20H,2,4-5,10-11,13,24H2,1,3H3,(H,25,26)(H,27,29)/t15-,17?,20-/m1/s1.
What are the key properties of methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate?
methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate has a molecular weight of 425.53 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate is sourced from PubChem (CID 59965608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).