(3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide

C29H43FN8O3 — CID 53236948

IUPAC(3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](Cn1cc(-c3ccc(F)cc3)nn1)CN2C(=O)NC(C)C)C(C)(C)C
InChIInChI=1S/C29H43FN8O3/c1-17(2)32-28(41)38-15-20(14-36-16-22(34-35-36)19-8-10-21(30)11-9-19)24-23(38)12-13-37(24)27(40)25(29(4,5)6)33-26(39)18(3)31-7/h8-11,16-18,20,23-25,31H,12-15H2,1-7H3,(H,32,41)(H,33,39)/t18-,20-,23+,24+,25+/m0/s1
InChIKeyJJOQGALEPWAHLC-RVTKINGASA-N
MW570.71 g/mol
LogP2.24
Rot. Bonds8

About (3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide

(3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide (PubChem CID 53236948) has the molecular formula C29H43FN8O3 and a molecular weight of 570.71 g/mol. Its IUPAC name is (3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
PubChem CID53236948
Molecular FormulaC29H43FN8O3
Molecular Weight570.71 g/mol
Exact Mass570.34
IUPAC Name(3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](Cn1cc(-c3ccc(F)cc3)nn1)CN2C(=O)NC(C)C)C(C)(C)C
InChIInChI=1S/C29H43FN8O3/c1-17(2)32-28(41)38-15-20(14-36-16-22(34-35-36)19-8-10-21(30)11-9-19)24-23(38)12-13-37(24)27(40)25(29(4,5)6)33-26(39)18(3)31-7/h8-11,16-18,20,23-25,31H,12-15H2,1-7H3,(H,32,41)(H,33,39)/t18-,20-,23+,24+,25+/m0/s1
InChIKeyJJOQGALEPWAHLC-RVTKINGASA-N
XLogP2.24
TPSA124.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.71
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The IUPAC name of (3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide (CID 53236948) is (3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide.
What is the SMILES notation for (3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The canonical SMILES for (3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](Cn1cc(-c3ccc(F)cc3)nn1)CN2C(=O)NC(C)C)C(C)(C)C.
What is the InChIKey of (3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The InChIKey is JJOQGALEPWAHLC-RVTKINGASA-N. The full InChI is InChI=1S/C29H43FN8O3/c1-17(2)32-28(41)38-15-20(14-36-16-22(34-35-36)19-8-10-21(30)11-9-19)24-23(38)12-13-37(24)27(40)25(29(4,5)6)33-26(39)18(3)31-7/h8-11,16-18,20,23-25,31H,12-15H2,1-7H3,(H,32,41)(H,33,39)/t18-,20-,23+,24+,25+/m0/s1.
What are the key properties of (3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
(3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide has a molecular weight of 570.71 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide is sourced from PubChem (CID 53236948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).