(2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C63H58Br2N8O10 — CID 90204686

IUPAC(2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOc1ccc(C#N)cc1/C=C(\C#N)c1cn(C(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ccc(Br)cc12.COc1ccc(C#N)cc1/C=C(\C#N)c1cn(C(=O)C[C@](N)(Cc2ccccc2)C(=O)O)c2ccc(Br)cc12
InChIInChI=1S/C33H35BrN4O6.C30H23BrN4O4/c1-32(2,3)43-30(40)26(37-31(41)44-33(4,5)6)10-13-29(39)38-19-25(24-16-23(34)9-11-27(24)38)22(18-36)15-21-14-20(17-35)8-12-28(21)42-7;1-39-27-10-7-20(16-32)11-21(27)12-22(17-33)25-18-35(26-9-8-23(31)13-24(25)26)28(36)15-30(34,29(37)38)14-19-5-3-2-4-6-19/h8-9,11-12,14-16,19,26H,10,13H2,1-7H3,(H,37,41);2-13,18H,14-15,34H2,1H3,(H,37,38)/b22-15+;22-12+/t26-;30-/m11/s1
InChIKeyWGRHWPZNJAIVNC-OCPPMUADSA-N
MW1247.01 g/mol
LogP12.41
Rot. Bonds16

About (2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

(2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 90204686) has the molecular formula C63H58Br2N8O10 and a molecular weight of 1247.01 g/mol. Its IUPAC name is (2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Name(2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID90204686
Molecular FormulaC63H58Br2N8O10
Molecular Weight1247.01 g/mol
Exact Mass1244.26
IUPAC Name(2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOc1ccc(C#N)cc1/C=C(\C#N)c1cn(C(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ccc(Br)cc12.COc1ccc(C#N)cc1/C=C(\C#N)c1cn(C(=O)C[C@](N)(Cc2ccccc2)C(=O)O)c2ccc(Br)cc12
InChIInChI=1S/C33H35BrN4O6.C30H23BrN4O4/c1-32(2,3)43-30(40)26(37-31(41)44-33(4,5)6)10-13-29(39)38-19-25(24-16-23(34)9-11-27(24)38)22(18-36)15-21-14-20(17-35)8-12-28(21)42-7;1-39-27-10-7-20(16-32)11-21(27)12-22(17-33)25-18-35(26-9-8-23(31)13-24(25)26)28(36)15-30(34,29(37)38)14-19-5-3-2-4-6-19/h8-9,11-12,14-16,19,26H,10,13H2,1-7H3,(H,37,41);2-13,18H,14-15,34H2,1H3,(H,37,38)/b22-15+;22-12+/t26-;30-/m11/s1
InChIKeyWGRHWPZNJAIVNC-OCPPMUADSA-N
XLogP12.41
TPSA285.57 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.01
LogP ≤ 512.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate
CID 123505341
3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile
CID 123697082
3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium
CID 170700857
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate
CID 178139037
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151445249
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate
CID 138524303
tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142434312
(4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175083873
tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate
CID 86607705
tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 11115196
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of (2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 90204686) is (2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for (2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for (2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is COc1ccc(C#N)cc1/C=C(\C#N)c1cn(C(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ccc(Br)cc12.COc1ccc(C#N)cc1/C=C(\C#N)c1cn(C(=O)C[C@](N)(Cc2ccccc2)C(=O)O)c2ccc(Br)cc12.
What is the InChIKey of (2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is WGRHWPZNJAIVNC-OCPPMUADSA-N. The full InChI is InChI=1S/C33H35BrN4O6.C30H23BrN4O4/c1-32(2,3)43-30(40)26(37-31(41)44-33(4,5)6)10-13-29(39)38-19-25(24-16-23(34)9-11-27(24)38)22(18-36)15-21-14-20(17-35)8-12-28(21)42-7;1-39-27-10-7-20(16-32)11-21(27)12-22(17-33)25-18-35(26-9-8-23(31)13-24(25)26)28(36)15-30(34,29(37)38)14-19-5-3-2-4-6-19/h8-9,11-12,14-16,19,26H,10,13H2,1-7H3,(H,37,41);2-13,18H,14-15,34H2,1H3,(H,37,38)/b22-15+;22-12+/t26-;30-/m11/s1.
What are the key properties of (2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
(2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 1247.01 g/mol, XLogP of 12.41, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 90204686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).