methyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate

C32H34N2O7 — CID 154720893

IUPACmethyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1[C@@H](C(=O)OC)[C@]1(NC(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C32H34N2O7/c1-20-16-17-22(27(35)39-5)23(18-20)26(28(36)40-6)32(33-30(38)41-31(2,3)4)24-14-10-11-15-25(24)34(29(32)37)19-21-12-8-7-9-13-21/h7-18,26H,19H2,1-6H3,(H,33,38)/t26-,32-/m0/s1
InChIKeyVRHDZQDNKWWLTN-IEWVHIKDSA-N
MW558.63 g/mol
LogP5.01
Rot. Bonds7

About methyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate

methyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate (PubChem CID 154720893) has the molecular formula C32H34N2O7 and a molecular weight of 558.63 g/mol. Its IUPAC name is methyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate
PubChem CID154720893
Molecular FormulaC32H34N2O7
Molecular Weight558.63 g/mol
Exact Mass558.24
IUPAC Namemethyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1[C@@H](C(=O)OC)[C@]1(NC(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C32H34N2O7/c1-20-16-17-22(27(35)39-5)23(18-20)26(28(36)40-6)32(33-30(38)41-31(2,3)4)24-14-10-11-15-25(24)34(29(32)37)19-21-12-8-7-9-13-21/h7-18,26H,19H2,1-6H3,(H,33,38)/t26-,32-/m0/s1
InChIKeyVRHDZQDNKWWLTN-IEWVHIKDSA-N
XLogP5.01
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate
CID 11305928
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate
CID 132560059
tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
CID 132821898
methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate
CID 134958537
methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate
CID 122223286
tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate
CID 164670221
tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate
CID 97489697
benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate
CID 122363442
tert-butyl N-[3-(4-methylphenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate
CID 146166817
2-(4-methylphenyl)-2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-1-(2-phenylethyl)indol-3-yl]acetamide
CID 70145823

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate?
The IUPAC name of methyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate (CID 154720893) is methyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate.
What is the SMILES notation for methyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate?
The canonical SMILES for methyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate is COC(=O)c1ccc(C)cc1[C@@H](C(=O)OC)[C@]1(NC(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of methyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate?
The InChIKey is VRHDZQDNKWWLTN-IEWVHIKDSA-N. The full InChI is InChI=1S/C32H34N2O7/c1-20-16-17-22(27(35)39-5)23(18-20)26(28(36)40-6)32(33-30(38)41-31(2,3)4)24-14-10-11-15-25(24)34(29(32)37)19-21-12-8-7-9-13-21/h7-18,26H,19H2,1-6H3,(H,33,38)/t26-,32-/m0/s1.
What are the key properties of methyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate?
methyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate has a molecular weight of 558.63 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate is sourced from PubChem (CID 154720893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).