methane;[(5E,13R,16S,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(4-methoxyphenyl)methyl-prop-2-enylcarbamoyl]-5-[[(1R)-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-enyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate

C90H126B2N8O14 — CID 158639123

About methane;[(5E,13R,16S,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(4-methoxyphenyl)methyl-prop-2-enylcarbamoyl]-5-[[(1R)-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-enyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate

methane;[(5E,13R,16S,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(4-methoxyphenyl)methyl-prop-2-enylcarbamoyl]-5-[[(1R)-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-enyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 158639123) has the molecular formula C90H126B2N8O14 and a molecular weight of 1565.66 g/mol. Its IUPAC name is methane;[(5E,13R,16S,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(4-methoxyphenyl)methyl-prop-2-enylcarbamoyl]-5-[[(1R)-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-enyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: methane;[(5E,13R,16S,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(4-methoxyphenyl)methyl-prop-2-enylcarbamoyl]-5-[[(1R)-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-enyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 158639123
• Molecular Formula: C90H126B2N8O14
• Molecular Weight: 1565.66 g/mol
• Exact Mass: 1564.96
• IUPAC Name: methane;[(5E,13R,16S,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(4-methoxyphenyl)methyl-prop-2-enylcarbamoyl]-5-[[(1R)-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-enyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
• SMILES: C.C.C=CCCCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)N(CC=C)Cc1ccc(OC)cc1)B1OC2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1.COc1ccc(CN2C/C=C/CCCCCC[C@@H](B3OC4C[C@H]5C[C@H](C5(C)C)[C@@]4(C)O3)NC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5ccccc5C4)CN3C2=O)cc1
• InChI: InChI=1S/C45H61BN4O7.C43H57BN4O7.2CH4/c1-7-9-10-11-12-13-18-40(46-56-39-25-34-24-38(44(34,3)4)45(39,5)57-46)47-41(51)37-26-36(55-43(53)49-28-32-16-14-15-17-33(32)29-49)30-50(37)42(52)48(23-8-2)27-31-19-21-35(54-6)22-20-31;1-42(2)32-22-36(42)43(3)37(23-32)54-44(55-43)38-16-10-8-6-5-7-9-13-21-46(25-29-17-19-33(52-4)20-18-29)40(50)48-28-34(24-35(48)39(49)45-38)53-41(51)47-26-30-14-11-12-15-31(30)27-47;;/h7-8,14-17,19-22,34,36-40H,1-2,9-13,18,23-30H2,3-6H3,(H,47,51);9,11-15,17-20,32,34-38H,5-8,10,16,21-28H2,1-4H3,(H,45,49);2*1H4/b;13-9+;;/t34-,36-,37+,38-,39?,40+,45-;32-,34-,35+,36-,37?,38+,43-;;/m11../s1
• InChIKey: IADMXMFMYURQEY-WSKNBJCWSA-N
• XLogP: 15.82
• TPSA: 219.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.66
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;[(5E,13R,16S,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(4-methoxyphenyl)methyl-prop-2-enylcarbamoyl]-5-[[(1R)-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-enyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of methane;[(5E,13R,16S,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(4-methoxyphenyl)methyl-prop-2-enylcarbamoyl]-5-[[(1R)-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-enyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate (CID 158639123) is methane;[(5E,13R,16S,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(4-methoxyphenyl)methyl-prop-2-enylcarbamoyl]-5-[[(1R)-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-enyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for methane;[(5E,13R,16S,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(4-methoxyphenyl)methyl-prop-2-enylcarbamoyl]-5-[[(1R)-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-enyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for methane;[(5E,13R,16S,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(4-methoxyphenyl)methyl-prop-2-enylcarbamoyl]-5-[[(1R)-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-enyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate is C.C.C=CCCCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)N(CC=C)Cc1ccc(OC)cc1)B1OC2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1.COc1ccc(CN2C/C=C/CCCCCC[C@@H](B3OC4C[C@H]5C[C@H](C5(C)C)[C@@]4(C)O3)NC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5ccccc5C4)CN3C2=O)cc1.

What is the InChIKey of methane;[(5E,13R,16S,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(4-methoxyphenyl)methyl-prop-2-enylcarbamoyl]-5-[[(1R)-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-enyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?

The InChIKey is IADMXMFMYURQEY-WSKNBJCWSA-N. The full InChI is InChI=1S/C45H61BN4O7.C43H57BN4O7.2CH4/c1-7-9-10-11-12-13-18-40(46-56-39-25-34-24-38(44(34,3)4)45(39,5)57-46)47-41(51)37-26-36(55-43(53)49-28-32-16-14-15-17-33(32)29-49)30-50(37)42(52)48(23-8-2)27-31-19-21-35(54-6)22-20-31;1-42(2)32-22-36(42)43(3)37(23-32)54-44(55-43)38-16-10-8-6-5-7-9-13-21-46(25-29-17-19-33(52-4)20-18-29)40(50)48-28-34(24-35(48)39(49)45-38)53-41(51)47-26-30-14-11-12-15-31(30)27-47;;/h7-8,14-17,19-22,34,36-40H,1-2,9-13,18,23-30H2,3-6H3,(H,47,51);9,11-15,17-20,32,34-38H,5-8,10,16,21-28H2,1-4H3,(H,45,49);2*1H4/b;13-9+;;/t34-,36-,37+,38-,39?,40+,45-;32-,34-,35+,36-,37?,38+,43-;;/m11../s1.

What are the key properties of methane;[(5E,13R,16S,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(4-methoxyphenyl)methyl-prop-2-enylcarbamoyl]-5-[[(1R)-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-enyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?

methane;[(5E,13R,16S,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(4-methoxyphenyl)methyl-prop-2-enylcarbamoyl]-5-[[(1R)-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-enyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 1565.66 g/mol, XLogP of 15.82, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methane;[(5E,13R,16S,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(4-methoxyphenyl)methyl-prop-2-enylcarbamoyl]-5-[[(1R)-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-enyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 158639123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).