benzyl (3aR,6R,6aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate;benzyl (3aR,6R,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C72H85N9O9 — CID 159757332

About benzyl (3aR,6R,6aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate;benzyl (3aR,6R,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl (3aR,6R,6aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate;benzyl (3aR,6R,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 159757332) has the molecular formula C72H85N9O9 and a molecular weight of 1220.53 g/mol. Its IUPAC name is benzyl (3aR,6R,6aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate;benzyl (3aR,6R,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

• Compound Name: benzyl (3aR,6R,6aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate;benzyl (3aR,6R,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
• PubChem CID: 159757332
• Molecular Formula: C72H85N9O9
• Molecular Weight: 1220.53 g/mol
• Exact Mass: 1219.65
• IUPAC Name: benzyl (3aR,6R,6aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate;benzyl (3aR,6R,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](c1c[nH]c3ccccc13)CN2C(=O)OCc1ccccc1)C1CCCCC1)N(C)C(=O)OCc1ccccc1.N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](c1c[nH]c3ccccc13)CN2C(=O)OCc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C42H49N5O6.C30H36N4O3/c1-28(45(2)41(50)52-26-29-14-6-3-7-15-29)39(48)44-37(31-18-10-5-11-19-31)40(49)46-23-22-36-38(46)34(33-24-43-35-21-13-12-20-32(33)35)25-47(36)42(51)53-27-30-16-8-4-9-17-30;31-27(21-11-5-2-6-12-21)29(35)33-16-15-26-28(33)24(23-17-32-25-14-8-7-13-22(23)25)18-34(26)30(36)37-19-20-9-3-1-4-10-20/h3-4,6-9,12-17,20-21,24,28,31,34,36-38,43H,5,10-11,18-19,22-23,25-27H2,1-2H3,(H,44,48);1,3-4,7-10,13-14,17,21,24,26-28,32H,2,5-6,11-12,15-16,18-19,31H2/t28-,34-,36+,37-,38+;24-,26+,27-,28+/m00/s1
• InChIKey: NEKYPIWGVIVYLA-NGUVXAPJSA-N
• XLogP: 11.38
• TPSA: 215.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1220.53
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6R,6aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate;benzyl (3aR,6R,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The IUPAC name of benzyl (3aR,6R,6aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate;benzyl (3aR,6R,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 159757332) is benzyl (3aR,6R,6aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate;benzyl (3aR,6R,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

What is the SMILES notation for benzyl (3aR,6R,6aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate;benzyl (3aR,6R,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The canonical SMILES for benzyl (3aR,6R,6aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate;benzyl (3aR,6R,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](c1c[nH]c3ccccc13)CN2C(=O)OCc1ccccc1)C1CCCCC1)N(C)C(=O)OCc1ccccc1.N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](c1c[nH]c3ccccc13)CN2C(=O)OCc1ccccc1)C1CCCCC1.

What is the InChIKey of benzyl (3aR,6R,6aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate;benzyl (3aR,6R,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The InChIKey is NEKYPIWGVIVYLA-NGUVXAPJSA-N. The full InChI is InChI=1S/C42H49N5O6.C30H36N4O3/c1-28(45(2)41(50)52-26-29-14-6-3-7-15-29)39(48)44-37(31-18-10-5-11-19-31)40(49)46-23-22-36-38(46)34(33-24-43-35-21-13-12-20-32(33)35)25-47(36)42(51)53-27-30-16-8-4-9-17-30;31-27(21-11-5-2-6-12-21)29(35)33-16-15-26-28(33)24(23-17-32-25-14-8-7-13-22(23)25)18-34(26)30(36)37-19-20-9-3-1-4-10-20/h3-4,6-9,12-17,20-21,24,28,31,34,36-38,43H,5,10-11,18-19,22-23,25-27H2,1-2H3,(H,44,48);1,3-4,7-10,13-14,17,21,24,26-28,32H,2,5-6,11-12,15-16,18-19,31H2/t28-,34-,36+,37-,38+;24-,26+,27-,28+/m00/s1.

What are the key properties of benzyl (3aR,6R,6aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate;benzyl (3aR,6R,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

benzyl (3aR,6R,6aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate;benzyl (3aR,6R,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 1220.53 g/mol, XLogP of 11.38, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3aR,6R,6aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate;benzyl (3aR,6R,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-6-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 159757332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).