benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C35H39FN4O6S — CID 88934100

IUPACbenzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESC#CCOC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1csc(-c3ccc(F)cc3)n1)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C35H39FN4O6S/c1-6-18-44-22(2)29(38-33(42)46-35(3,4)5)32(41)39-17-16-28-30(39)26(19-40(28)34(43)45-20-23-10-8-7-9-11-23)27-21-47-31(37-27)24-12-14-25(36)15-13-24/h1,7-15,21-22,26,28-30H,16-20H2,2-5H3,(H,38,42)/t22?,26-,28-,29+,30-/m1/s1
InChIKeyKBNWWZXBFRPXAJ-YJDMIMMDSA-N
MW662.78 g/mol
LogP5.59
Rot. Bonds9

About benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 88934100) has the molecular formula C35H39FN4O6S and a molecular weight of 662.78 g/mol. Its IUPAC name is benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID88934100
Molecular FormulaC35H39FN4O6S
Molecular Weight662.78 g/mol
Exact Mass662.26
IUPAC Namebenzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESC#CCOC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1csc(-c3ccc(F)cc3)n1)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C35H39FN4O6S/c1-6-18-44-22(2)29(38-33(42)46-35(3,4)5)32(41)39-17-16-28-30(39)26(19-40(28)34(43)45-20-23-10-8-7-9-11-23)27-21-47-31(37-27)24-12-14-25(36)15-13-24/h1,7-15,21-22,26,28-30H,16-20H2,2-5H3,(H,38,42)/t22?,26-,28-,29+,30-/m1/s1
InChIKeyKBNWWZXBFRPXAJ-YJDMIMMDSA-N
XLogP5.59
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-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)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 88934100) is benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is C#CCOC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1csc(-c3ccc(F)cc3)n1)CN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is KBNWWZXBFRPXAJ-YJDMIMMDSA-N. The full InChI is InChI=1S/C35H39FN4O6S/c1-6-18-44-22(2)29(38-33(42)46-35(3,4)5)32(41)39-17-16-28-30(39)26(19-40(28)34(43)45-20-23-10-8-7-9-11-23)27-21-47-31(37-27)24-12-14-25(36)15-13-24/h1,7-15,21-22,26,28-30H,16-20H2,2-5H3,(H,38,42)/t22?,26-,28-,29+,30-/m1/s1.
What are the key properties of benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 662.78 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 88934100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).