tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-oxo-1,2-dihydroisoindol-5-yl)indol-2-yl]-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid

C41H42N4O5 — CID 166709734

About tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-oxo-1,2-dihydroisoindol-5-yl)indol-2-yl]-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid

tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-oxo-1,2-dihydroisoindol-5-yl)indol-2-yl]-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid (PubChem CID 166709734) has the molecular formula C41H42N4O5 and a molecular weight of 670.81 g/mol. Its IUPAC name is tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-oxo-1,2-dihydroisoindol-5-yl)indol-2-yl]-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-oxo-1,2-dihydroisoindol-5-yl)indol-2-yl]-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid
• PubChem CID: 166709734
• Molecular Formula: C41H42N4O5
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.32
• IUPAC Name: tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-oxo-1,2-dihydroisoindol-5-yl)indol-2-yl]-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid
• SMILES: Cc1c(-c2cc3ccc(-c4ccc5c(c4)C(=O)NC5)cc3n2CC2CC2)oc2cc(C(=O)N3CC4CCC3[C@@H]4N(C(=O)O)C(C)(C)C)ccc12
• InChI: InChI=1S/C41H42N4O5/c1-22-30-13-11-27(39(47)44-21-29-12-14-32(44)36(29)45(40(48)49)41(2,3)4)18-35(30)50-37(22)34-17-26-9-7-25(16-33(26)43(34)20-23-5-6-23)24-8-10-28-19-42-38(46)31(28)15-24/h7-11,13,15-18,23,29,32,36H,5-6,12,14,19-21H2,1-4H3,(H,42,46)(H,48,49)/t29?,32?,36-/m1/s1
• InChIKey: ZFEPXMHDLAUWSC-XMEKJGBOSA-N
• XLogP: 8.06
• TPSA: 108.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-oxo-1,2-dihydroisoindol-5-yl)indol-2-yl]-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?

The IUPAC name of tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-oxo-1,2-dihydroisoindol-5-yl)indol-2-yl]-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid (CID 166709734) is tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-oxo-1,2-dihydroisoindol-5-yl)indol-2-yl]-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-oxo-1,2-dihydroisoindol-5-yl)indol-2-yl]-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-oxo-1,2-dihydroisoindol-5-yl)indol-2-yl]-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid is Cc1c(-c2cc3ccc(-c4ccc5c(c4)C(=O)NC5)cc3n2CC2CC2)oc2cc(C(=O)N3CC4CCC3[C@@H]4N(C(=O)O)C(C)(C)C)ccc12.

What is the InChIKey of tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-oxo-1,2-dihydroisoindol-5-yl)indol-2-yl]-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?

The InChIKey is ZFEPXMHDLAUWSC-XMEKJGBOSA-N. The full InChI is InChI=1S/C41H42N4O5/c1-22-30-13-11-27(39(47)44-21-29-12-14-32(44)36(29)45(40(48)49)41(2,3)4)18-35(30)50-37(22)34-17-26-9-7-25(16-33(26)43(34)20-23-5-6-23)24-8-10-28-19-42-38(46)31(28)15-24/h7-11,13,15-18,23,29,32,36H,5-6,12,14,19-21H2,1-4H3,(H,42,46)(H,48,49)/t29?,32?,36-/m1/s1.

What are the key properties of tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-oxo-1,2-dihydroisoindol-5-yl)indol-2-yl]-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?

tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-oxo-1,2-dihydroisoindol-5-yl)indol-2-yl]-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid has a molecular weight of 670.81 g/mol, XLogP of 8.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-oxo-1,2-dihydroisoindol-5-yl)indol-2-yl]-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid is sourced from PubChem (CID 166709734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).