(2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C52H60F6N8O11 — CID 163783467

IUPAC(2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@](OC)(C(F)(F)F)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(N)=O)cc12.COc1cccc2[nH]c(C(=O)N3C[C@](OC)(C(F)(F)F)C[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12
InChIInChI=1S/C26H31F3N4O6.C26H29F3N4O5/c1-38-21-9-5-7-16-15(21)11-18(31-16)24(37)33-13-25(39-2,26(27,28)29)12-19(33)23(36)32-17(22(30)35)10-14-6-3-4-8-20(14)34;1-37-22-9-5-7-18-17(22)11-19(32-18)24(36)33-14-25(38-2,26(27,28)29)12-20(33)23(35)31-16(13-30)10-15-6-3-4-8-21(15)34/h5,7,9,11,14,17,19,31H,3-4,6,8,10,12-13H2,1-2H3,(H2,30,35)(H,32,36);5,7,9,11,15-16,20,32H,3-4,6,8,10,12,14H2,1-2H3,(H,31,35)/t14-,17-,19-,25-;15-,16-,20-,25-/m00/s1
InChIKeyMQOSBJLCMAWUBC-JFYSUJLUSA-N
MW1087.08 g/mol
LogP5.95
Rot. Bonds15

About (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide

(2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 163783467) has the molecular formula C52H60F6N8O11 and a molecular weight of 1087.08 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID163783467
Molecular FormulaC52H60F6N8O11
Molecular Weight1087.08 g/mol
Exact Mass1086.43
IUPAC Name(2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@](OC)(C(F)(F)F)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(N)=O)cc12.COc1cccc2[nH]c(C(=O)N3C[C@](OC)(C(F)(F)F)C[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12
InChIInChI=1S/C26H31F3N4O6.C26H29F3N4O5/c1-38-21-9-5-7-16-15(21)11-18(31-16)24(37)33-13-25(39-2,26(27,28)29)12-19(33)23(36)32-17(22(30)35)10-14-6-3-4-8-20(14)34;1-37-22-9-5-7-18-17(22)11-19(32-18)24(36)33-14-25(38-2,26(27,28)29)12-20(33)23(35)31-16(13-30)10-15-6-3-4-8-21(15)34/h5,7,9,11,14,17,19,31H,3-4,6,8,10,12-13H2,1-2H3,(H2,30,35)(H,32,36);5,7,9,11,15-16,20,32H,3-4,6,8,10,12,14H2,1-2H3,(H,31,35)/t14-,17-,19-,25-;15-,16-,20-,25-/m00/s1
InChIKeyMQOSBJLCMAWUBC-JFYSUJLUSA-N
XLogP5.95
TPSA268.34 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.08
LogP ≤ 55.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-((1S)-1-(((1S)-1-Cyano-2-((3S)-2-oxopyrrolidin-3-YL)ethyl)carbamoyl)-3-methyl-butyl)-4-methoxy-1H-indole-2-carboxamide
CID 156907357
SARS-CoV-2-IN-12
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[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-cyanobenzoate
CID 143139071
(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162396244
US11358953, Example 9
CID 162682051
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 164117798
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 164544158
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2R)-1-methylpiperidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 164616461
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 164625263
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid
CID 164626581
WO2021205290, Example 27
CID 156882224
acs.jmedchem.1c00409_ST.41
CID 73000520

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 163783467) is (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@](OC)(C(F)(F)F)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(N)=O)cc12.COc1cccc2[nH]c(C(=O)N3C[C@](OC)(C(F)(F)F)C[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12.
What is the InChIKey of (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is MQOSBJLCMAWUBC-JFYSUJLUSA-N. The full InChI is InChI=1S/C26H31F3N4O6.C26H29F3N4O5/c1-38-21-9-5-7-16-15(21)11-18(31-16)24(37)33-13-25(39-2,26(27,28)29)12-19(33)23(36)32-17(22(30)35)10-14-6-3-4-8-20(14)34;1-37-22-9-5-7-18-17(22)11-19(32-18)24(36)33-14-25(38-2,26(27,28)29)12-20(33)23(35)31-16(13-30)10-15-6-3-4-8-21(15)34/h5,7,9,11,14,17,19,31H,3-4,6,8,10,12-13H2,1-2H3,(H2,30,35)(H,32,36);5,7,9,11,15-16,20,32H,3-4,6,8,10,12,14H2,1-2H3,(H,31,35)/t14-,17-,19-,25-;15-,16-,20-,25-/m00/s1.
What are the key properties of (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
(2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 1087.08 g/mol, XLogP of 5.95, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163783467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).