[(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid

C30H31N3O7SSe — CID 154721089

IUPAC[(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccccc3)c([Se]C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(=O)O)c3ccccc32)cc1
InChIInChI=1S/C30H31N3O7SSe/c1-19-14-16-21(17-15-19)41(38,39)33-24-13-9-8-12-22(24)26(25(33)20-10-6-5-7-11-20)42-18-23(27(34)32-28(35)36)31-29(37)40-30(2,3)4/h5-17,23H,18H2,1-4H3,(H,31,37)(H,32,34)(H,35,36)/t23-/m0/s1
InChIKeyFNWVTZOUJLNALT-QHCPKHFHSA-N
MW656.62 g/mol
LogP4.29
Rot. Bonds8

About [(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid

[(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid (PubChem CID 154721089) has the molecular formula C30H31N3O7SSe and a molecular weight of 656.62 g/mol. Its IUPAC name is [(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid
PubChem CID154721089
Molecular FormulaC30H31N3O7SSe
Molecular Weight656.62 g/mol
Exact Mass657.10
IUPAC Name[(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccccc3)c([Se]C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(=O)O)c3ccccc32)cc1
InChIInChI=1S/C30H31N3O7SSe/c1-19-14-16-21(17-15-19)41(38,39)33-24-13-9-8-12-22(24)26(25(33)20-10-6-5-7-11-20)42-18-23(27(34)32-28(35)36)31-29(37)40-30(2,3)4/h5-17,23H,18H2,1-4H3,(H,31,37)(H,32,34)(H,35,36)/t23-/m0/s1
InChIKeyFNWVTZOUJLNALT-QHCPKHFHSA-N
XLogP4.29
TPSA143.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.62
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762
tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 71490277
(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 6455010
3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole
CID 175597794
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]propanoate
CID 102311879
methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166025302
(2R)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010585
methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90443814
(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7021874
2-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-2-methylpropanoic acid
CID 156685705
sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
CID 102146078

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid?
The IUPAC name of [(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid (CID 154721089) is [(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid.
What is the SMILES notation for [(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid?
The canonical SMILES for [(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid is Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)c([Se]C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(=O)O)c3ccccc32)cc1.
What is the InChIKey of [(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid?
The InChIKey is FNWVTZOUJLNALT-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H31N3O7SSe/c1-19-14-16-21(17-15-19)41(38,39)33-24-13-9-8-12-22(24)26(25(33)20-10-6-5-7-11-20)42-18-23(27(34)32-28(35)36)31-29(37)40-30(2,3)4/h5-17,23H,18H2,1-4H3,(H,31,37)(H,32,34)(H,35,36)/t23-/m0/s1.
What are the key properties of [(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid?
[(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid has a molecular weight of 656.62 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid is sourced from PubChem (CID 154721089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).