tert-butyl (2S)-2-[[4-[11-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C48H56N4O6 — CID 129126341

About tert-butyl (2S)-2-[[4-[11-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[11-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 129126341) has the molecular formula C48H56N4O6 and a molecular weight of 785.00 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[11-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[11-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 129126341
• Molecular Formula: C48H56N4O6
• Molecular Weight: 785.00 g/mol
• Exact Mass: 784.42
• IUPAC Name: tert-butyl (2S)-2-[[4-[11-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3ccc2CCc2ccc(c(-c4ccc(NC(=O)[C@@H]5CCCN5C(=O)OC(C)(C)C)cc4)c2)CC3)cc1
• InChI: InChI=1S/C48H56N4O6/c1-47(2,3)57-45(55)51-27-7-9-41(51)43(53)49-37-23-19-35(20-24-37)39-29-31-11-15-33(39)17-13-32-12-16-34(18-14-31)40(30-32)36-21-25-38(26-22-36)50-44(54)42-10-8-28-52(42)46(56)58-48(4,5)6/h11-12,15-16,19-26,29-30,41-42H,7-10,13-14,17-18,27-28H2,1-6H3,(H,49,53)(H,50,54)/t41-,42-/m0/s1
• InChIKey: AIQPUWLRKJYWCN-COCZKOEFSA-N
• XLogP: 9.58
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.00
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[11-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[4-[11-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 129126341) is tert-butyl (2S)-2-[[4-[11-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[11-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[4-[11-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3ccc2CCc2ccc(c(-c4ccc(NC(=O)[C@@H]5CCCN5C(=O)OC(C)(C)C)cc4)c2)CC3)cc1.

What is the InChIKey of tert-butyl (2S)-2-[[4-[11-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is AIQPUWLRKJYWCN-COCZKOEFSA-N. The full InChI is InChI=1S/C48H56N4O6/c1-47(2,3)57-45(55)51-27-7-9-41(51)43(53)49-37-23-19-35(20-24-37)39-29-31-11-15-33(39)17-13-32-12-16-34(18-14-31)40(30-32)36-21-25-38(26-22-36)50-44(54)42-10-8-28-52(42)46(56)58-48(4,5)6/h11-12,15-16,19-26,29-30,41-42H,7-10,13-14,17-18,27-28H2,1-6H3,(H,49,53)(H,50,54)/t41-,42-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[11-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[4-[11-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 785.00 g/mol, XLogP of 9.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[11-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129126341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).