methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate

C33H38N4O8S — CID 24999557

IUPACmethyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(c2)C(=O)NC3)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C33H38N4O8S/c1-19(2)46(41,42)29-13-11-23(36-33(40)45-5)17-25(29)26-7-6-14-37(26)32(39)30(20-9-12-27(43-3)28(15-20)44-4)35-22-10-8-21-18-34-31(38)24(21)16-22/h8-13,15-17,19,26,30,35H,6-7,14,18H2,1-5H3,(H,34,38)(H,36,40)/t26-,30-/m1/s1
InChIKeyBLILEDRECUJVDZ-PDDLMNHVSA-N
MW650.75 g/mol
LogP4.82
Rot. Bonds10

About methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate

methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate (PubChem CID 24999557) has the molecular formula C33H38N4O8S and a molecular weight of 650.75 g/mol. Its IUPAC name is methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
PubChem CID24999557
Molecular FormulaC33H38N4O8S
Molecular Weight650.75 g/mol
Exact Mass650.24
IUPAC Namemethyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(c2)C(=O)NC3)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C33H38N4O8S/c1-19(2)46(41,42)29-13-11-23(36-33(40)45-5)17-25(29)26-7-6-14-37(26)32(39)30(20-9-12-27(43-3)28(15-20)44-4)35-22-10-8-21-18-34-31(38)24(21)16-22/h8-13,15-17,19,26,30,35H,6-7,14,18H2,1-5H3,(H,34,38)(H,36,40)/t26-,30-/m1/s1
InChIKeyBLILEDRECUJVDZ-PDDLMNHVSA-N
XLogP4.82
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.75
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?
The IUPAC name of methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate (CID 24999557) is methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?
The canonical SMILES for methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate is COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(c2)C(=O)NC3)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?
The InChIKey is BLILEDRECUJVDZ-PDDLMNHVSA-N. The full InChI is InChI=1S/C33H38N4O8S/c1-19(2)46(41,42)29-13-11-23(36-33(40)45-5)17-25(29)26-7-6-14-37(26)32(39)30(20-9-12-27(43-3)28(15-20)44-4)35-22-10-8-21-18-34-31(38)24(21)16-22/h8-13,15-17,19,26,30,35H,6-7,14,18H2,1-5H3,(H,34,38)(H,36,40)/t26-,30-/m1/s1.
What are the key properties of methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?
methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate has a molecular weight of 650.75 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate is sourced from PubChem (CID 24999557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).