methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate

C36H41N3O10S — CID 44557826

IUPACmethyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
SMILESCOC(=O)[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(-c3cc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)ccc3OC)cc12)NC(C)=O
InChIInChI=1S/C36H41N3O10S/c1-21-9-13-26(14-10-21)50(44,45)39-20-25(19-29(33(41)47-7)37-22(2)40)27-17-23(11-15-30(27)39)28-18-24(12-16-31(28)46-6)32(34(42)48-8)38-35(43)49-36(3,4)5/h9-18,20,29,32H,19H2,1-8H3,(H,37,40)(H,38,43)/t29-,32-/m1/s1
InChIKeyCODAWEWUIPYWQO-QLWXXVCSSA-N
MW707.80 g/mol
LogP4.82
Rot. Bonds11

About methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate

methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate (PubChem CID 44557826) has the molecular formula C36H41N3O10S and a molecular weight of 707.80 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
PubChem CID44557826
Molecular FormulaC36H41N3O10S
Molecular Weight707.80 g/mol
Exact Mass707.25
IUPAC Namemethyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
SMILESCOC(=O)[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(-c3cc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)ccc3OC)cc12)NC(C)=O
InChIInChI=1S/C36H41N3O10S/c1-21-9-13-26(14-10-21)50(44,45)39-20-25(19-29(33(41)47-7)37-22(2)40)27-17-23(11-15-30(27)39)28-18-24(12-16-31(28)46-6)32(34(42)48-8)38-35(43)49-36(3,4)5/h9-18,20,29,32H,19H2,1-8H3,(H,37,40)(H,38,43)/t29-,32-/m1/s1
InChIKeyCODAWEWUIPYWQO-QLWXXVCSSA-N
XLogP4.82
TPSA168.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.80
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate with MolForge

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Related Compounds

(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762
methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90443814
methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate
CID 101193921
methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166025302
methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate
CID 11797628
(2S)-3-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131713226
tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 71490277
tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 23655114
tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate
CID 70053570
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]propanoate
CID 155929266
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
CID 11538315
tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate
CID 11307063

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate (CID 44557826) is methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate is COC(=O)[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(-c3cc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)ccc3OC)cc12)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate?
The InChIKey is CODAWEWUIPYWQO-QLWXXVCSSA-N. The full InChI is InChI=1S/C36H41N3O10S/c1-21-9-13-26(14-10-21)50(44,45)39-20-25(19-29(33(41)47-7)37-22(2)40)27-17-23(11-15-30(27)39)28-18-24(12-16-31(28)46-6)32(34(42)48-8)38-35(43)49-36(3,4)5/h9-18,20,29,32H,19H2,1-8H3,(H,37,40)(H,38,43)/t29-,32-/m1/s1.
What are the key properties of methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate?
methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate has a molecular weight of 707.80 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate is sourced from PubChem (CID 44557826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).