(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide

C26H37F2N5O4 — CID 167425174

IUPAC(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
SMILESC[C@@H]1C=C[C@H](C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)F)C(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)[C@H]21
InChIInChI=1S/C26H37F2N5O4/c1-13-6-7-14(2)18-17(13)12-33(25(37)20(26(3,4)5)32-24(36)21(27)28)19(18)23(35)31-16(11-29)10-15-8-9-30-22(15)34/h6-7,13-21H,8-10,12H2,1-5H3,(H,30,34)(H,31,35)(H,32,36)/t13-,14+,15-,16-,17+,18-,19-,20+/m0/s1
InChIKeyYJXLITLWOSFWHF-SMFWUXHRSA-N
MW521.61 g/mol
LogP1.60
Rot. Bonds7

About (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide

(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide (PubChem CID 167425174) has the molecular formula C26H37F2N5O4 and a molecular weight of 521.61 g/mol. Its IUPAC name is (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide.

Molecular Properties

Compound Name(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
PubChem CID167425174
Molecular FormulaC26H37F2N5O4
Molecular Weight521.61 g/mol
Exact Mass521.28
IUPAC Name(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
SMILESC[C@@H]1C=C[C@H](C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)F)C(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)[C@H]21
InChIInChI=1S/C26H37F2N5O4/c1-13-6-7-14(2)18-17(13)12-33(25(37)20(26(3,4)5)32-24(36)21(27)28)19(18)23(35)31-16(11-29)10-15-8-9-30-22(15)34/h6-7,13-21H,8-10,12H2,1-5H3,(H,30,34)(H,31,35)(H,32,36)/t13-,14+,15-,16-,17+,18-,19-,20+/m0/s1
InChIKeyYJXLITLWOSFWHF-SMFWUXHRSA-N
XLogP1.60
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?
The IUPAC name of (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide (CID 167425174) is (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide.
What is the SMILES notation for (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?
The canonical SMILES for (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide is C[C@@H]1C=C[C@H](C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)F)C(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)[C@H]21.
What is the InChIKey of (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?
The InChIKey is YJXLITLWOSFWHF-SMFWUXHRSA-N. The full InChI is InChI=1S/C26H37F2N5O4/c1-13-6-7-14(2)18-17(13)12-33(25(37)20(26(3,4)5)32-24(36)21(27)28)19(18)23(35)31-16(11-29)10-15-8-9-30-22(15)34/h6-7,13-21H,8-10,12H2,1-5H3,(H,30,34)(H,31,35)(H,32,36)/t13-,14+,15-,16-,17+,18-,19-,20+/m0/s1.
What are the key properties of (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?
(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide is sourced from PubChem (CID 167425174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).