(2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine

C57H83N9O9 — CID 163688752

IUPAC(2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine
SMILESCC(C)(C)N.COc1cccc2[nH]c(C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C#N)NC(C)(C)C)cc12.COc1cccc2[nH]c(C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)cc12
InChIInChI=1S/C29H41N5O4.C24H31N3O5.C4H11N/c1-17(2)12-19(14-25(35)23-15-20-21(32-23)8-7-9-26(20)38-6)28(37)33-22(13-18-10-11-31-27(18)36)24(16-30)34-29(3,4)5;1-14(2)9-16(24(31)26-17(13-28)10-15-7-8-25-23(15)30)11-21(29)20-12-18-19(27-20)5-4-6-22(18)32-3;1-4(2,3)5/h7-9,15,17-19,22,24,32,34H,10-14H2,1-6H3,(H,31,36)(H,33,37);4-6,12-17,27H,7-11H2,1-3H3,(H,25,30)(H,26,31);5H2,1-3H3/t18-,19+,22-,24?;15-,16+,17-;/m00./s1
InChIKeyJRDVLHFXJUTOST-FPTQEEFFSA-N
MW1038.34 g/mol
LogP7.07
Rot. Bonds23

About (2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine

(2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine (PubChem CID 163688752) has the molecular formula C57H83N9O9 and a molecular weight of 1038.34 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine
PubChem CID163688752
Molecular FormulaC57H83N9O9
Molecular Weight1038.34 g/mol
Exact Mass1037.63
IUPAC Name(2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine
SMILESCC(C)(C)N.COc1cccc2[nH]c(C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C#N)NC(C)(C)C)cc12.COc1cccc2[nH]c(C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)cc12
InChIInChI=1S/C29H41N5O4.C24H31N3O5.C4H11N/c1-17(2)12-19(14-25(35)23-15-20-21(32-23)8-7-9-26(20)38-6)28(37)33-22(13-18-10-11-31-27(18)36)24(16-30)34-29(3,4)5;1-14(2)9-16(24(31)26-17(13-28)10-15-7-8-25-23(15)30)11-21(29)20-12-18-19(27-20)5-4-6-22(18)32-3;1-4(2,3)5/h7-9,15,17-19,22,24,32,34H,10-14H2,1-6H3,(H,31,36)(H,33,37);4-6,12-17,27H,7-11H2,1-3H3,(H,25,30)(H,26,31);5H2,1-3H3/t18-,19+,22-,24?;15-,16+,17-;/m00./s1
InChIKeyJRDVLHFXJUTOST-FPTQEEFFSA-N
XLogP7.07
TPSA279.49 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001038.34
LogP ≤ 57.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine with MolForge

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Related Compounds

(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 159527404
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide
CID 159682143
(2R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[2-oxo-2-(4-propoxy-1H-indol-2-yl)ethyl]pentanamide
CID 162069987
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methyl-2-[2-oxo-2-(4-propoxy-1H-indol-2-yl)ethyl]pentanamide
CID 162069988
ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate
CID 163898646
N-[(2S)-1-[[(1R,2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162396181
benzyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] carbonate
CID 163701815
(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 157340956
(2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 163897200
(2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid
CID 164969450
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2,3-dihydro-1H-inden-2-yl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
CID 162015316
N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-pyrrolidin-1-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749480

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine?
The IUPAC name of (2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine (CID 163688752) is (2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine.
What is the SMILES notation for (2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine?
The canonical SMILES for (2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine is CC(C)(C)N.COc1cccc2[nH]c(C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C#N)NC(C)(C)C)cc12.COc1cccc2[nH]c(C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)cc12.
What is the InChIKey of (2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine?
The InChIKey is JRDVLHFXJUTOST-FPTQEEFFSA-N. The full InChI is InChI=1S/C29H41N5O4.C24H31N3O5.C4H11N/c1-17(2)12-19(14-25(35)23-15-20-21(32-23)8-7-9-26(20)38-6)28(37)33-22(13-18-10-11-31-27(18)36)24(16-30)34-29(3,4)5;1-14(2)9-16(24(31)26-17(13-28)10-15-7-8-25-23(15)30)11-21(29)20-12-18-19(27-20)5-4-6-22(18)32-3;1-4(2,3)5/h7-9,15,17-19,22,24,32,34H,10-14H2,1-6H3,(H,31,36)(H,33,37);4-6,12-17,27H,7-11H2,1-3H3,(H,25,30)(H,26,31);5H2,1-3H3/t18-,19+,22-,24?;15-,16+,17-;/m00./s1.
What are the key properties of (2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine?
(2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine has a molecular weight of 1038.34 g/mol, XLogP of 7.07, 23 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-(tert-butylamino)-1-cyano-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide;2-methylpropan-2-amine is sourced from PubChem (CID 163688752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).