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

C24H38FN5O4 — CID 167425126

IUPAC(1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide
SMILESC[C@@H]1C=C[C@H](C)[C@@]2(F)CN(C(=O)[C@@H](N)C(C)(C)C)[C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)[C@@H]12
InChIInChI=1S/C24H38FN5O4/c1-12-6-7-13(2)24(25)11-30(22(34)18(26)23(3,4)5)17(16(12)24)21(33)29-15(19(27)31)10-14-8-9-28-20(14)32/h6-7,12-18H,8-11,26H2,1-5H3,(H2,27,31)(H,28,32)(H,29,33)/t12-,13+,14+,15+,16-,17+,18-,24+/m1/s1
InChIKeyLMPWAPOLIPNYDU-PEFIAVDWSA-N
MW479.60 g/mol
LogP0.23
Rot. Bonds6

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

(1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide (PubChem CID 167425126) has the molecular formula C24H38FN5O4 and a molecular weight of 479.60 g/mol. Its IUPAC name is (1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide
PubChem CID167425126
Molecular FormulaC24H38FN5O4
Molecular Weight479.60 g/mol
Exact Mass479.29
IUPAC Name(1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide
SMILESC[C@@H]1C=C[C@H](C)[C@@]2(F)CN(C(=O)[C@@H](N)C(C)(C)C)[C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)[C@@H]12
InChIInChI=1S/C24H38FN5O4/c1-12-6-7-13(2)24(25)11-30(22(34)18(26)23(3,4)5)17(16(12)24)21(33)29-15(19(27)31)10-14-8-9-28-20(14)32/h6-7,12-18H,8-11,26H2,1-5H3,(H2,27,31)(H,28,32)(H,29,33)/t12-,13+,14+,15+,16-,17+,18-,24+/m1/s1
InChIKeyLMPWAPOLIPNYDU-PEFIAVDWSA-N
XLogP0.23
TPSA147.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide?
The IUPAC name of (1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide (CID 167425126) is (1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide.
What is the SMILES notation for (1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide?
The canonical SMILES for (1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide is C[C@@H]1C=C[C@H](C)[C@@]2(F)CN(C(=O)[C@@H](N)C(C)(C)C)[C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)[C@@H]12.
What is the InChIKey of (1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide?
The InChIKey is LMPWAPOLIPNYDU-PEFIAVDWSA-N. The full InChI is InChI=1S/C24H38FN5O4/c1-12-6-7-13(2)24(25)11-30(22(34)18(26)23(3,4)5)17(16(12)24)21(33)29-15(19(27)31)10-14-8-9-28-20(14)32/h6-7,12-18H,8-11,26H2,1-5H3,(H2,27,31)(H,28,32)(H,29,33)/t12-,13+,14+,15+,16-,17+,18-,24+/m1/s1.
What are the key properties of (1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide?
(1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide has a molecular weight of 479.60 g/mol, XLogP of 0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide is sourced from PubChem (CID 167425126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).