tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate

C41H43N3O9 — CID 59325024

IUPACtert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1oc(=O)oc1COC(=O)COc1ccc(C[C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2cc(C)n(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C41H43N3O9/c1-27-22-34(37(30-12-8-6-9-13-30)44(27)31-14-10-7-11-15-31)38(46)43-21-20-42(39(47)53-41(3,4)5)24-32(43)23-29-16-18-33(19-17-29)49-26-36(45)50-25-35-28(2)51-40(48)52-35/h6-19,22,32H,20-21,23-26H2,1-5H3/t32-/m1/s1
InChIKeyZJPCQQGUZFVIJA-JGCGQSQUSA-N
MW721.81 g/mol
LogP6.73
Rot. Bonds10

About tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate

tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 59325024) has the molecular formula C41H43N3O9 and a molecular weight of 721.81 g/mol. Its IUPAC name is tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate
PubChem CID59325024
Molecular FormulaC41H43N3O9
Molecular Weight721.81 g/mol
Exact Mass721.30
IUPAC Nametert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1oc(=O)oc1COC(=O)COc1ccc(C[C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2cc(C)n(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C41H43N3O9/c1-27-22-34(37(30-12-8-6-9-13-30)44(27)31-14-10-7-11-15-31)38(46)43-21-20-42(39(47)53-41(3,4)5)24-32(43)23-29-16-18-33(19-17-29)49-26-36(45)50-25-35-28(2)51-40(48)52-35/h6-19,22,32H,20-21,23-26H2,1-5H3/t32-/m1/s1
InChIKeyZJPCQQGUZFVIJA-JGCGQSQUSA-N
XLogP6.73
TPSA133.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.81
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate (CID 59325024) is tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate is Cc1oc(=O)oc1COC(=O)COc1ccc(C[C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2cc(C)n(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is ZJPCQQGUZFVIJA-JGCGQSQUSA-N. The full InChI is InChI=1S/C41H43N3O9/c1-27-22-34(37(30-12-8-6-9-13-30)44(27)31-14-10-7-11-15-31)38(46)43-21-20-42(39(47)53-41(3,4)5)24-32(43)23-29-16-18-33(19-17-29)49-26-36(45)50-25-35-28(2)51-40(48)52-35/h6-19,22,32H,20-21,23-26H2,1-5H3/t32-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 721.81 g/mol, XLogP of 6.73, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59325024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).