N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate

C77H92N10O15 — CID 160571128

IUPACN-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
SMILESC#Cc1ccc(CN(CCO)CC2CCCCN2C(=O)OCC=C)cc1.C#Cc1ccc(CN(CCOC(=O)OC2C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]2CC)CC2CCCCN2C(=O)OCC=C)cc1.CC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)CC1O
InChIInChI=1S/C39H45N5O8.C21H28N2O3.C17H19N3O4/c1-4-23-49-38(47)43-20-11-10-14-31(43)27-42(26-29-17-15-28(5-2)16-18-29)22-24-50-39(48)52-33-25-35(51-32(33)6-3)44-21-19-34(41-37(44)46)40-36(45)30-12-8-7-9-13-30;1-3-15-26-21(25)23-12-6-5-7-20(23)17-22(13-14-24)16-19-10-8-18(4-2)9-11-19;1-2-13-12(21)10-15(24-13)20-9-8-14(19-17(20)23)18-16(22)11-6-4-3-5-7-11/h2,4,7-9,12-13,15-19,21,31-33,35H,1,6,10-11,14,20,22-27H2,3H3,(H,40,41,45,46);2-3,8-11,20,24H,1,5-7,12-17H2;3-9,12-13,15,21H,2,10H2,1H3,(H,18,19,22,23)/t31?,32-,33?,35-;;12?,13-,15-/m1.1/s1
InChIKeyRAOIVRMGHLSLFQ-DCFBMRLASA-N
MW1397.64 g/mol
LogP9.57
Rot. Bonds26

About N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate

N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 160571128) has the molecular formula C77H92N10O15 and a molecular weight of 1397.64 g/mol. Its IUPAC name is N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound NameN-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
PubChem CID160571128
Molecular FormulaC77H92N10O15
Molecular Weight1397.64 g/mol
Exact Mass1396.67
IUPAC NameN-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
SMILESC#Cc1ccc(CN(CCO)CC2CCCCN2C(=O)OCC=C)cc1.C#Cc1ccc(CN(CCOC(=O)OC2C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]2CC)CC2CCCCN2C(=O)OCC=C)cc1.CC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)CC1O
InChIInChI=1S/C39H45N5O8.C21H28N2O3.C17H19N3O4/c1-4-23-49-38(47)43-20-11-10-14-31(43)27-42(26-29-17-15-28(5-2)16-18-29)22-24-50-39(48)52-33-25-35(51-32(33)6-3)44-21-19-34(41-37(44)46)40-36(45)30-12-8-7-9-13-30;1-3-15-26-21(25)23-12-6-5-7-20(23)17-22(13-14-24)16-19-10-8-18(4-2)9-11-19;1-2-13-12(21)10-15(24-13)20-9-8-14(19-17(20)23)18-16(22)11-6-4-3-5-7-11/h2,4,7-9,12-13,15-19,21,31-33,35H,1,6,10-11,14,20,22-27H2,3H3,(H,40,41,45,46);2-3,8-11,20,24H,1,5-7,12-17H2;3-9,12-13,15,21H,2,10H2,1H3,(H,18,19,22,23)/t31?,32-,33?,35-;;12?,13-,15-/m1.1/s1
InChIKeyRAOIVRMGHLSLFQ-DCFBMRLASA-N
XLogP9.57
TPSA287.99 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.64
LogP ≤ 59.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

prop-2-enyl 2-[[2-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate
CID 142452596
2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate
CID 159220301
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 11895013
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate
CID 134930196
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate
CID 141051128
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphite
CID 57341043
[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 172642346
N-[1-[(2R,5R)-4-hydroxy-5-(2-oxopropyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 57135950
N-[1-[(2R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 102169154
N-[1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101240652
N-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 18736624
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 10864348

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate (CID 160571128) is N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate is C#Cc1ccc(CN(CCO)CC2CCCCN2C(=O)OCC=C)cc1.C#Cc1ccc(CN(CCOC(=O)OC2C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]2CC)CC2CCCCN2C(=O)OCC=C)cc1.CC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)CC1O.
What is the InChIKey of N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is RAOIVRMGHLSLFQ-DCFBMRLASA-N. The full InChI is InChI=1S/C39H45N5O8.C21H28N2O3.C17H19N3O4/c1-4-23-49-38(47)43-20-11-10-14-31(43)27-42(26-29-17-15-28(5-2)16-18-29)22-24-50-39(48)52-33-25-35(51-32(33)6-3)44-21-19-34(41-37(44)46)40-36(45)30-12-8-7-9-13-30;1-3-15-26-21(25)23-12-6-5-7-20(23)17-22(13-14-24)16-19-10-8-18(4-2)9-11-19;1-2-13-12(21)10-15(24-13)20-9-8-14(19-17(20)23)18-16(22)11-6-4-3-5-7-11/h2,4,7-9,12-13,15-19,21,31-33,35H,1,6,10-11,14,20,22-27H2,3H3,(H,40,41,45,46);2-3,8-11,20,24H,1,5-7,12-17H2;3-9,12-13,15,21H,2,10H2,1H3,(H,18,19,22,23)/t31?,32-,33?,35-;;12?,13-,15-/m1.1/s1.
What are the key properties of N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate?
N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 1397.64 g/mol, XLogP of 9.57, 26 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 160571128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).