methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate

C32H34ClN3O8 — CID 20737844

IUPACmethyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H]2[C@H]3OC(C)(C)O[C@H]3CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(OC)c2)cc1
InChIInChI=1S/C32H34ClN3O8/c1-32(2)43-27-17-36(25(29(27)44-32)18-42-21-12-10-20(11-13-21)30(38)41-4)28(37)16-19-9-14-24(26(15-19)40-3)35-31(39)34-23-8-6-5-7-22(23)33/h5-15,25,27,29H,16-18H2,1-4H3,(H2,34,35,39)/t25-,27+,29-/m1/s1
InChIKeyMBSITWMRJUOPQU-WGHVJBFBSA-N
MW624.09 g/mol
LogP5.13
Rot. Bonds9

About methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate

methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate (PubChem CID 20737844) has the molecular formula C32H34ClN3O8 and a molecular weight of 624.09 g/mol. Its IUPAC name is methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate
PubChem CID20737844
Molecular FormulaC32H34ClN3O8
Molecular Weight624.09 g/mol
Exact Mass623.20
IUPAC Namemethyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H]2[C@H]3OC(C)(C)O[C@H]3CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(OC)c2)cc1
InChIInChI=1S/C32H34ClN3O8/c1-32(2)43-27-17-36(25(29(27)44-32)18-42-21-12-10-20(11-13-21)30(38)41-4)28(37)16-19-9-14-24(26(15-19)40-3)35-31(39)34-23-8-6-5-7-22(23)33/h5-15,25,27,29H,16-18H2,1-4H3,(H2,34,35,39)/t25-,27+,29-/m1/s1
InChIKeyMBSITWMRJUOPQU-WGHVJBFBSA-N
XLogP5.13
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.09
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate (CID 20737844) is methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate is COC(=O)c1ccc(OC[C@@H]2[C@H]3OC(C)(C)O[C@H]3CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate?
The InChIKey is MBSITWMRJUOPQU-WGHVJBFBSA-N. The full InChI is InChI=1S/C32H34ClN3O8/c1-32(2)43-27-17-36(25(29(27)44-32)18-42-21-12-10-20(11-13-21)30(38)41-4)28(37)16-19-9-14-24(26(15-19)40-3)35-31(39)34-23-8-6-5-7-22(23)33/h5-15,25,27,29H,16-18H2,1-4H3,(H2,34,35,39)/t25-,27+,29-/m1/s1.
What are the key properties of methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate?
methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate has a molecular weight of 624.09 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate is sourced from PubChem (CID 20737844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).