1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C61H68N8O11 — CID 164985374

IUPAC1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.O=C(O)c1cc2ccccc2o1
InChIInChI=1S/C29H34N4O4.C23H28N4O4.C9H6O3/c1-18(2)14-26(28(35)32-20(16-30)15-19-8-7-13-31-27(19)34)33-29(36)37-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25;1-14(2)10-18(27-23(30)20-12-15-6-3-4-8-19(15)31-20)22(29)26-17(13-24)11-16-7-5-9-25-21(16)28;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h3-6,9-12,18-20,25-26H,7-8,13-15,17H2,1-2H3,(H,31,34)(H,32,35)(H,33,36);3-4,6,8,12,14,16-18H,5,7,9-11H2,1-2H3,(H,25,28)(H,26,29)(H,27,30);1-5H,(H,10,11)/t19-,20-,26-;16-,17-,18-;/m00./s1
InChIKeyGBUQVRUZVAMRIU-SSWCUMSCSA-N
MW1089.26 g/mol
LogP8.50
Rot. Bonds18

About 1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 164985374) has the molecular formula C61H68N8O11 and a molecular weight of 1089.26 g/mol. Its IUPAC name is 1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID164985374
Molecular FormulaC61H68N8O11
Molecular Weight1089.26 g/mol
Exact Mass1088.50
IUPAC Name1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.O=C(O)c1cc2ccccc2o1
InChIInChI=1S/C29H34N4O4.C23H28N4O4.C9H6O3/c1-18(2)14-26(28(35)32-20(16-30)15-19-8-7-13-31-27(19)34)33-29(36)37-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25;1-14(2)10-18(27-23(30)20-12-15-6-3-4-8-19(15)31-20)22(29)26-17(13-24)11-16-7-5-9-25-21(16)28;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h3-6,9-12,18-20,25-26H,7-8,13-15,17H2,1-2H3,(H,31,34)(H,32,35)(H,33,36);3-4,6,8,12,14,16-18H,5,7,9-11H2,1-2H3,(H,25,28)(H,26,29)(H,27,30);1-5H,(H,10,11)/t19-,20-,26-;16-,17-,18-;/m00./s1
InChIKeyGBUQVRUZVAMRIU-SSWCUMSCSA-N
XLogP8.50
TPSA294.99 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001089.26
LogP ≤ 58.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

pyridin-2-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 167213521
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 155736248
(2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide
CID 165106561
(4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 163558365
benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 167481673
N-[(2S)-3-cyclohexyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-[(4-phenylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
CID 170273543
1-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide
CID 175871151
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate
CID 102121682
(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide
CID 175871114
N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide
CID 164544107
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide
CID 164544272
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide
CID 166494866

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of 1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 164985374) is 1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for 1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for 1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.O=C(O)c1cc2ccccc2o1.
What is the InChIKey of 1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is GBUQVRUZVAMRIU-SSWCUMSCSA-N. The full InChI is InChI=1S/C29H34N4O4.C23H28N4O4.C9H6O3/c1-18(2)14-26(28(35)32-20(16-30)15-19-8-7-13-31-27(19)34)33-29(36)37-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25;1-14(2)10-18(27-23(30)20-12-15-6-3-4-8-19(15)31-20)22(29)26-17(13-24)11-16-7-5-9-25-21(16)28;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h3-6,9-12,18-20,25-26H,7-8,13-15,17H2,1-2H3,(H,31,34)(H,32,35)(H,33,36);3-4,6,8,12,14,16-18H,5,7,9-11H2,1-2H3,(H,25,28)(H,26,29)(H,27,30);1-5H,(H,10,11)/t19-,20-,26-;16-,17-,18-;/m00./s1.
What are the key properties of 1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 1089.26 g/mol, XLogP of 8.50, 18 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-carboxylic acid;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 164985374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).