methyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate

C35H40N4O10S — CID 67440715

IUPACmethyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2C(C(=O)OC)CCN2C(=O)[C@H](Nc2ccc3c(c2)C(=O)NC3)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C35H40N4O10S/c1-19(2)50(44,45)29-12-10-23(38-35(43)49-6)17-26(29)31-24(34(42)48-5)13-14-39(31)33(41)30(20-8-11-27(46-3)28(15-20)47-4)37-22-9-7-21-18-36-32(40)25(21)16-22/h7-12,15-17,19,24,30-31,37H,13-14,18H2,1-6H3,(H,36,40)(H,38,43)/t24?,30-,31?/m1/s1
InChIKeyHCNMVXPNSBJORI-NDORLILTSA-N
MW708.79 g/mol
LogP4.22
Rot. Bonds11

About methyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate

methyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate (PubChem CID 67440715) has the molecular formula C35H40N4O10S and a molecular weight of 708.79 g/mol. Its IUPAC name is methyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate
PubChem CID67440715
Molecular FormulaC35H40N4O10S
Molecular Weight708.79 g/mol
Exact Mass708.25
IUPAC Namemethyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2C(C(=O)OC)CCN2C(=O)[C@H](Nc2ccc3c(c2)C(=O)NC3)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C35H40N4O10S/c1-19(2)50(44,45)29-12-10-23(38-35(43)49-6)17-26(29)31-24(34(42)48-5)13-14-39(31)33(41)30(20-8-11-27(46-3)28(15-20)47-4)37-22-9-7-21-18-36-32(40)25(21)16-22/h7-12,15-17,19,24,30-31,37H,13-14,18H2,1-6H3,(H,36,40)(H,38,43)/t24?,30-,31?/m1/s1
InChIKeyHCNMVXPNSBJORI-NDORLILTSA-N
XLogP4.22
TPSA178.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.79
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate (CID 67440715) is methyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate is COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2C(C(=O)OC)CCN2C(=O)[C@H](Nc2ccc3c(c2)C(=O)NC3)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of methyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate?
The InChIKey is HCNMVXPNSBJORI-NDORLILTSA-N. The full InChI is InChI=1S/C35H40N4O10S/c1-19(2)50(44,45)29-12-10-23(38-35(43)49-6)17-26(29)31-24(34(42)48-5)13-14-39(31)33(41)30(20-8-11-27(46-3)28(15-20)47-4)37-22-9-7-21-18-36-32(40)25(21)16-22/h7-12,15-17,19,24,30-31,37H,13-14,18H2,1-6H3,(H,36,40)(H,38,43)/t24?,30-,31?/m1/s1.
What are the key properties of methyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate?
methyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate has a molecular weight of 708.79 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 67440715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).