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

C29H44FN5O5 — CID 167425055

IUPAC(1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)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)C3(F)CCC3)C(C)(C)C)[C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)[C@H]21
InChIInChI=1S/C29H44FN5O5/c1-15-7-8-16(2)20-18(15)14-35(26(39)22(28(3,4)5)34-27(40)29(30)10-6-11-29)21(20)25(38)33-19(23(31)36)13-17-9-12-32-24(17)37/h7-8,15-22H,6,9-14H2,1-5H3,(H2,31,36)(H,32,37)(H,33,38)(H,34,40)/t15-,16+,17-,18+,19-,20-,21-,22+/m0/s1
InChIKeyIEKRVFANCPLQET-YZWRWILZSA-N
MW561.70 g/mol
LogP1.19
Rot. Bonds8

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

(1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide (PubChem CID 167425055) has the molecular formula C29H44FN5O5 and a molecular weight of 561.70 g/mol. Its IUPAC name is (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)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-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
PubChem CID167425055
Molecular FormulaC29H44FN5O5
Molecular Weight561.70 g/mol
Exact Mass561.33
IUPAC Name(1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)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)C3(F)CCC3)C(C)(C)C)[C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)[C@H]21
InChIInChI=1S/C29H44FN5O5/c1-15-7-8-16(2)20-18(15)14-35(26(39)22(28(3,4)5)34-27(40)29(30)10-6-11-29)21(20)25(38)33-19(23(31)36)13-17-9-12-32-24(17)37/h7-8,15-22H,6,9-14H2,1-5H3,(H2,31,36)(H,32,37)(H,33,38)(H,34,40)/t15-,16+,17-,18+,19-,20-,21-,22+/m0/s1
InChIKeyIEKRVFANCPLQET-YZWRWILZSA-N
XLogP1.19
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.70
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)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-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)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-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide (CID 167425055) is (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)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-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)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-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)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)C3(F)CCC3)C(C)(C)C)[C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)[C@H]21.
What is the InChIKey of (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?
The InChIKey is IEKRVFANCPLQET-YZWRWILZSA-N. The full InChI is InChI=1S/C29H44FN5O5/c1-15-7-8-16(2)20-18(15)14-35(26(39)22(28(3,4)5)34-27(40)29(30)10-6-11-29)21(20)25(38)33-19(23(31)36)13-17-9-12-32-24(17)37/h7-8,15-22H,6,9-14H2,1-5H3,(H2,31,36)(H,32,37)(H,33,38)(H,34,40)/t15-,16+,17-,18+,19-,20-,21-,22+/m0/s1.
What are the key properties of (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?
(1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide has a molecular weight of 561.70 g/mol, XLogP of 1.19, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide is sourced from PubChem (CID 167425055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).