benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate

C32H37FN4O5 — CID 58446277

IUPACbenzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCC(=O)O[C@@H]1CN(C(=O)[C@@H](N)C2CCCCC2)[C@H]2[C@@H]1N(C(=O)OCc1ccccc1)C[C@H]2c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C32H37FN4O5/c1-19(38)42-27-17-36(31(39)28(34)21-10-6-3-7-11-21)29-25(24-15-35-26-14-22(33)12-13-23(24)26)16-37(30(27)29)32(40)41-18-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,21,25,27-30,35H,3,6-7,10-11,16-18,34H2,1H3/t25-,27+,28-,29+,30+/m0/s1
InChIKeyLMTVEDDFBOZJLM-VDKDFJRPSA-N
MW576.67 g/mol
LogP4.46
Rot. Bonds6

About benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate

benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate (PubChem CID 58446277) has the molecular formula C32H37FN4O5 and a molecular weight of 576.67 g/mol. Its IUPAC name is benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
PubChem CID58446277
Molecular FormulaC32H37FN4O5
Molecular Weight576.67 g/mol
Exact Mass576.27
IUPAC Namebenzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCC(=O)O[C@@H]1CN(C(=O)[C@@H](N)C2CCCCC2)[C@H]2[C@@H]1N(C(=O)OCc1ccccc1)C[C@H]2c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C32H37FN4O5/c1-19(38)42-27-17-36(31(39)28(34)21-10-6-3-7-11-21)29-25(24-15-35-26-14-22(33)12-13-23(24)26)16-37(30(27)29)32(40)41-18-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,21,25,27-30,35H,3,6-7,10-11,16-18,34H2,1H3/t25-,27+,28-,29+,30+/m0/s1
InChIKeyLMTVEDDFBOZJLM-VDKDFJRPSA-N
XLogP4.46
TPSA117.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.67
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate (CID 58446277) is benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate is CC(=O)O[C@@H]1CN(C(=O)[C@@H](N)C2CCCCC2)[C@H]2[C@@H]1N(C(=O)OCc1ccccc1)C[C@H]2c1c[nH]c2cc(F)ccc12.
What is the InChIKey of benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate?
The InChIKey is LMTVEDDFBOZJLM-VDKDFJRPSA-N. The full InChI is InChI=1S/C32H37FN4O5/c1-19(38)42-27-17-36(31(39)28(34)21-10-6-3-7-11-21)29-25(24-15-35-26-14-22(33)12-13-23(24)26)16-37(30(27)29)32(40)41-18-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,21,25,27-30,35H,3,6-7,10-11,16-18,34H2,1H3/t25-,27+,28-,29+,30+/m0/s1.
What are the key properties of benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate?
benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate has a molecular weight of 576.67 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 58446277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).