benzyl (2R)-2-[[(4R,4aS,6R,7R,7aS,12bS)-3-(cyclopropylmethyl)-7-ethyl-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]-3-methylbutanoate

C44H62N2O7 — CID 147996450

About benzyl (2R)-2-[[(4R,4aS,6R,7R,7aS,12bS)-3-(cyclopropylmethyl)-7-ethyl-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]-3-methylbutanoate

benzyl (2R)-2-[[(4R,4aS,6R,7R,7aS,12bS)-3-(cyclopropylmethyl)-7-ethyl-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]-3-methylbutanoate (PubChem CID 147996450) has the molecular formula C44H62N2O7 and a molecular weight of 730.99 g/mol. Its IUPAC name is benzyl (2R)-2-[[(4R,4aS,6R,7R,7aS,12bS)-3-(cyclopropylmethyl)-7-ethyl-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[(4R,4aS,6R,7R,7aS,12bS)-3-(cyclopropylmethyl)-7-ethyl-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]-3-methylbutanoate
• PubChem CID: 147996450
• Molecular Formula: C44H62N2O7
• Molecular Weight: 730.99 g/mol
• Exact Mass: 730.46
• IUPAC Name: benzyl (2R)-2-[[(4R,4aS,6R,7R,7aS,12bS)-3-(cyclopropylmethyl)-7-ethyl-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]-3-methylbutanoate
• SMILES: CC[C@@]1(OC)[C@@H]([C@@](C)(O)C(C)(C)C)C[C@]2(C)[C@H]3Cc4ccc(OC(=O)N[C@@H](C(=O)OCc5ccccc5)C(C)C)c5c4[C@@]2(CCN3CC2CC2)[C@]1(C)O5
• InChI: InChI=1S/C44H62N2O7/c1-11-44(50-10)32(41(8,49)39(4,5)6)24-40(7)33-23-30-19-20-31(36-34(30)43(40,42(44,9)53-36)21-22-46(33)25-28-17-18-28)52-38(48)45-35(27(2)3)37(47)51-26-29-15-13-12-14-16-29/h12-16,19-20,27-28,32-33,35,49H,11,17-18,21-26H2,1-10H3,(H,45,48)/t32-,33-,35-,40-,41-,42+,43-,44-/m1/s1
• InChIKey: IWCGZADUBRYEGK-ZRBNHSIHSA-N
• XLogP: 7.59
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.99
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(4R,4aS,6R,7R,7aS,12bS)-3-(cyclopropylmethyl)-7-ethyl-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]-3-methylbutanoate?

The IUPAC name of benzyl (2R)-2-[[(4R,4aS,6R,7R,7aS,12bS)-3-(cyclopropylmethyl)-7-ethyl-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]-3-methylbutanoate (CID 147996450) is benzyl (2R)-2-[[(4R,4aS,6R,7R,7aS,12bS)-3-(cyclopropylmethyl)-7-ethyl-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]-3-methylbutanoate.

What is the SMILES notation for benzyl (2R)-2-[[(4R,4aS,6R,7R,7aS,12bS)-3-(cyclopropylmethyl)-7-ethyl-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]-3-methylbutanoate?

The canonical SMILES for benzyl (2R)-2-[[(4R,4aS,6R,7R,7aS,12bS)-3-(cyclopropylmethyl)-7-ethyl-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]-3-methylbutanoate is CC[C@@]1(OC)[C@@H]([C@@](C)(O)C(C)(C)C)C[C@]2(C)[C@H]3Cc4ccc(OC(=O)N[C@@H](C(=O)OCc5ccccc5)C(C)C)c5c4[C@@]2(CCN3CC2CC2)[C@]1(C)O5.

What is the InChIKey of benzyl (2R)-2-[[(4R,4aS,6R,7R,7aS,12bS)-3-(cyclopropylmethyl)-7-ethyl-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]-3-methylbutanoate?

The InChIKey is IWCGZADUBRYEGK-ZRBNHSIHSA-N. The full InChI is InChI=1S/C44H62N2O7/c1-11-44(50-10)32(41(8,49)39(4,5)6)24-40(7)33-23-30-19-20-31(36-34(30)43(40,42(44,9)53-36)21-22-46(33)25-28-17-18-28)52-38(48)45-35(27(2)3)37(47)51-26-29-15-13-12-14-16-29/h12-16,19-20,27-28,32-33,35,49H,11,17-18,21-26H2,1-10H3,(H,45,48)/t32-,33-,35-,40-,41-,42+,43-,44-/m1/s1.

What are the key properties of benzyl (2R)-2-[[(4R,4aS,6R,7R,7aS,12bS)-3-(cyclopropylmethyl)-7-ethyl-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]-3-methylbutanoate?

benzyl (2R)-2-[[(4R,4aS,6R,7R,7aS,12bS)-3-(cyclopropylmethyl)-7-ethyl-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]-3-methylbutanoate has a molecular weight of 730.99 g/mol, XLogP of 7.59, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[(4R,4aS,6R,7R,7aS,12bS)-3-(cyclopropylmethyl)-7-ethyl-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]-3-methylbutanoate is sourced from PubChem (CID 147996450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).