benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C33H41FN6O4S — CID 52950555

IUPACbenzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1csc(Nc3ccc(F)cc3)n1)CN2C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C33H41FN6O4S/c1-20(35-5)29(41)38-28(33(2,3)4)30(42)39-16-15-26-27(39)24(17-40(26)32(43)44-18-21-9-7-6-8-10-21)25-19-45-31(37-25)36-23-13-11-22(34)12-14-23/h6-14,19-20,24,26-28,35H,15-18H2,1-5H3,(H,36,37)(H,38,41)/t20-,24+,26+,27+,28+/m0/s1
InChIKeyXMHJEAOVWNHLKD-DEJJHXFESA-N
MW636.79 g/mol
LogP4.87
Rot. Bonds9

About benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 52950555) has the molecular formula C33H41FN6O4S and a molecular weight of 636.79 g/mol. Its IUPAC name is benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID52950555
Molecular FormulaC33H41FN6O4S
Molecular Weight636.79 g/mol
Exact Mass636.29
IUPAC Namebenzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1csc(Nc3ccc(F)cc3)n1)CN2C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C33H41FN6O4S/c1-20(35-5)29(41)38-28(33(2,3)4)30(42)39-16-15-26-27(39)24(17-40(26)32(43)44-18-21-9-7-6-8-10-21)25-19-45-31(37-25)36-23-13-11-22(34)12-14-23/h6-14,19-20,24,26-28,35H,15-18H2,1-5H3,(H,36,37)(H,38,41)/t20-,24+,26+,27+,28+/m0/s1
InChIKeyXMHJEAOVWNHLKD-DEJJHXFESA-N
XLogP4.87
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.79
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 52950555) is benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1csc(Nc3ccc(F)cc3)n1)CN2C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is XMHJEAOVWNHLKD-DEJJHXFESA-N. The full InChI is InChI=1S/C33H41FN6O4S/c1-20(35-5)29(41)38-28(33(2,3)4)30(42)39-16-15-26-27(39)24(17-40(26)32(43)44-18-21-9-7-6-8-10-21)25-19-45-31(37-25)36-23-13-11-22(34)12-14-23/h6-14,19-20,24,26-28,35H,15-18H2,1-5H3,(H,36,37)(H,38,41)/t20-,24+,26+,27+,28+/m0/s1.
What are the key properties of benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 636.79 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 52950555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).