benzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C42H50FN5O7 — CID 58446278

IUPACbenzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OCc1ccccc1)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C42H50FN5O7/c1-26(46(6)40(51)53-24-28-13-9-7-10-14-28)38(49)45-36(27(2)55-42(3,4)5)39(50)47-20-19-35-37(47)33(32-22-44-34-21-30(43)17-18-31(32)34)23-48(35)41(52)54-25-29-15-11-8-12-16-29/h7-18,21-22,26-27,33,35-37,44H,19-20,23-25H2,1-6H3,(H,45,49)/t26-,27+,33+,35+,36-,37+/m0/s1
InChIKeyZOWVZINWZSIUMJ-VQYQDMCESA-N
MW755.89 g/mol
LogP6.36
Rot. Bonds11

About benzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 58446278) has the molecular formula C42H50FN5O7 and a molecular weight of 755.89 g/mol. Its IUPAC name is benzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID58446278
Molecular FormulaC42H50FN5O7
Molecular Weight755.89 g/mol
Exact Mass755.37
IUPAC Namebenzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OCc1ccccc1)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C42H50FN5O7/c1-26(46(6)40(51)53-24-28-13-9-7-10-14-28)38(49)45-36(27(2)55-42(3,4)5)39(50)47-20-19-35-37(47)33(32-22-44-34-21-30(43)17-18-31(32)34)23-48(35)41(52)54-25-29-15-11-8-12-16-29/h7-18,21-22,26-27,33,35-37,44H,19-20,23-25H2,1-6H3,(H,45,49)/t26-,27+,33+,35+,36-,37+/m0/s1
InChIKeyZOWVZINWZSIUMJ-VQYQDMCESA-N
XLogP6.36
TPSA133.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.89
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-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-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 58446278) is benzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is C[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OCc1ccccc1)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is ZOWVZINWZSIUMJ-VQYQDMCESA-N. The full InChI is InChI=1S/C42H50FN5O7/c1-26(46(6)40(51)53-24-28-13-9-7-10-14-28)38(49)45-36(27(2)55-42(3,4)5)39(50)47-20-19-35-37(47)33(32-22-44-34-21-30(43)17-18-31(32)34)23-48(35)41(52)54-25-29-15-11-8-12-16-29/h7-18,21-22,26-27,33,35-37,44H,19-20,23-25H2,1-6H3,(H,45,49)/t26-,27+,33+,35+,36-,37+/m0/s1.
What are the key properties of benzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
benzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 755.89 g/mol, XLogP of 6.36, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 58446278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).