methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate

C31H55N5O7 — CID 140516106

IUPACmethyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1CCOC1CCC(NC2NCC(C3CCC(C(=O)NCC(=O)OC(C)(C)C)CC3)CN2)CC1
InChIInChI=1S/C31H55N5O7/c1-31(2,3)43-27(38)18-32-28(39)21-7-5-20(6-8-21)22-16-33-30(34-17-22)35-23-9-11-25(12-10-23)42-14-13-36-19-24(37)15-26(36)29(40)41-4/h20-26,30,33-35,37H,5-19H2,1-4H3,(H,32,39)/t20?,21?,22?,23?,24-,25?,26+,30?/m1/s1
InChIKeyBRNOXWNIZKJEKA-GMNBGWEUSA-N
MW609.81 g/mol
LogP0.87
Rot. Bonds11

About methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate (PubChem CID 140516106) has the molecular formula C31H55N5O7 and a molecular weight of 609.81 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate
PubChem CID140516106
Molecular FormulaC31H55N5O7
Molecular Weight609.81 g/mol
Exact Mass609.41
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1CCOC1CCC(NC2NCC(C3CCC(C(=O)NCC(=O)OC(C)(C)C)CC3)CN2)CC1
InChIInChI=1S/C31H55N5O7/c1-31(2,3)43-27(38)18-32-28(39)21-7-5-20(6-8-21)22-16-33-30(34-17-22)35-23-9-11-25(12-10-23)42-14-13-36-19-24(37)15-26(36)29(40)41-4/h20-26,30,33-35,37H,5-19H2,1-4H3,(H,32,39)/t20?,21?,22?,23?,24-,25?,26+,30?/m1/s1
InChIKeyBRNOXWNIZKJEKA-GMNBGWEUSA-N
XLogP0.87
TPSA150.49 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.81
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate
CID 140515777
tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate
CID 140516021
tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate
CID 140515813
N-(2-amino-2-oxoethyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
CID 140516046
(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate
CID 140516114
methyl 4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate
CID 72979082
N-(2-cyclohexyl-2-hydroxyethyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
CID 140515774
methyl 1-(2-cyclopropylethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 112632988
tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate
CID 140515742
N-(3-imidazol-1-ylpropyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
CID 140515752
5-(4-methoxycyclohexyl)-N-[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]-1,3-diazinan-2-amine
CID 140515870
5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine
CID 140516084

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate (CID 140516106) is methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1CCOC1CCC(NC2NCC(C3CCC(C(=O)NCC(=O)OC(C)(C)C)CC3)CN2)CC1.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate?
The InChIKey is BRNOXWNIZKJEKA-GMNBGWEUSA-N. The full InChI is InChI=1S/C31H55N5O7/c1-31(2,3)43-27(38)18-32-28(39)21-7-5-20(6-8-21)22-16-33-30(34-17-22)35-23-9-11-25(12-10-23)42-14-13-36-19-24(37)15-26(36)29(40)41-4/h20-26,30,33-35,37H,5-19H2,1-4H3,(H,32,39)/t20?,21?,22?,23?,24-,25?,26+,30?/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate has a molecular weight of 609.81 g/mol, XLogP of 0.87, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 140516106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).