[(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate

C40H52N4O5 — CID 163197566

IUPAC[(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C(=O)N(C)[C@@H]2CN(Cc3ccccc3)CC[C@@H]2C)[C@H](O)C(=O)N(C)[C@@H]2CN(Cc3ccccc3)CC[C@@H]2C)cc1
InChIInChI=1S/C40H52N4O5/c1-28-16-18-33(19-17-28)40(48)49-37(39(47)42(5)35-27-44(23-21-30(35)3)25-32-14-10-7-11-15-32)36(45)38(46)41(4)34-26-43(22-20-29(34)2)24-31-12-8-6-9-13-31/h6-19,29-30,34-37,45H,20-27H2,1-5H3/t29-,30-,34+,35+,36-,37+/m0/s1
InChIKeyPGZYEALLLSZOTQ-WICYJQJFSA-N
MW668.88 g/mol
LogP4.62
Rot. Bonds11

About [(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate

[(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate (PubChem CID 163197566) has the molecular formula C40H52N4O5 and a molecular weight of 668.88 g/mol. Its IUPAC name is [(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate
PubChem CID163197566
Molecular FormulaC40H52N4O5
Molecular Weight668.88 g/mol
Exact Mass668.39
IUPAC Name[(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C(=O)N(C)[C@@H]2CN(Cc3ccccc3)CC[C@@H]2C)[C@H](O)C(=O)N(C)[C@@H]2CN(Cc3ccccc3)CC[C@@H]2C)cc1
InChIInChI=1S/C40H52N4O5/c1-28-16-18-33(19-17-28)40(48)49-37(39(47)42(5)35-27-44(23-21-30(35)3)25-32-14-10-7-11-15-32)36(45)38(46)41(4)34-26-43(22-20-29(34)2)24-31-12-8-6-9-13-31/h6-19,29-30,34-37,45H,20-27H2,1-5H3/t29-,30-,34+,35+,36-,37+/m0/s1
InChIKeyPGZYEALLLSZOTQ-WICYJQJFSA-N
XLogP4.62
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.88
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
CID 170172706
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol
CID 164977520
(1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate
CID 67644736
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea
CID 53235421
bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid
CID 67295181
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea
CID 53235419
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
2-[(1-benzyl-4-methylpiperidin-3-yl)amino]-1-(4-methylphenyl)ethanol
CID 75444912
bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);tert-butyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]carbamate;2-cyanoacetic acid;[(1R,2R)-1,2-diformyloxy-2-(4-methylbenzoyl)oxyethyl] 4-methylbenzoate;3-[(3R,4R)-4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;dihydrochloride
CID 160991220
(3S,4S)-1-benzyl-N,4-dimethylpiperidin-3-amine;2,3-dihydroxybutanedioic acid
CID 175597932
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-ethoxy-N-methylacetamide
CID 124730164

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate?
The IUPAC name of [(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate (CID 163197566) is [(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate?
The canonical SMILES for [(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@@H](C(=O)N(C)[C@@H]2CN(Cc3ccccc3)CC[C@@H]2C)[C@H](O)C(=O)N(C)[C@@H]2CN(Cc3ccccc3)CC[C@@H]2C)cc1.
What is the InChIKey of [(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate?
The InChIKey is PGZYEALLLSZOTQ-WICYJQJFSA-N. The full InChI is InChI=1S/C40H52N4O5/c1-28-16-18-33(19-17-28)40(48)49-37(39(47)42(5)35-27-44(23-21-30(35)3)25-32-14-10-7-11-15-32)36(45)38(46)41(4)34-26-43(22-20-29(34)2)24-31-12-8-6-9-13-31/h6-19,29-30,34-37,45H,20-27H2,1-5H3/t29-,30-,34+,35+,36-,37+/m0/s1.
What are the key properties of [(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate?
[(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate has a molecular weight of 668.88 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate is sourced from PubChem (CID 163197566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).