2-methoxy-N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide

C46H56N6O6 — CID 58348791

About 2-methoxy-N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide

2-methoxy-N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide (PubChem CID 58348791) has the molecular formula C46H56N6O6 and a molecular weight of 788.99 g/mol. Its IUPAC name is 2-methoxy-N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 58348791
• Molecular Formula: C46H56N6O6
• Molecular Weight: 788.99 g/mol
• Exact Mass: 788.43
• IUPAC Name: 2-methoxy-N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
• SMILES: COCC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)COC)C(C)C)=N5)cc3)cc2C1)C(C)C
• InChI: InChI=1S/C46H56N6O6/c1-27(2)43(49-41(53)25-57-5)45(55)51-19-7-9-39(51)37-23-33-21-31(15-17-35(33)47-37)29-11-13-30(14-12-29)32-16-18-36-34(22-32)24-38(48-36)40-10-8-20-52(40)46(56)44(28(3)4)50-42(54)26-58-6/h11-18,21-22,27-28,39-40,43-44H,7-10,19-20,23-26H2,1-6H3,(H,49,53)(H,50,54)/t39-,40-,43-,44-/m0/s1
• InChIKey: ZDMMKTRJWIJCRN-QDPHNKLRSA-N
• XLogP: 5.83
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.99
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of 2-methoxy-N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide (CID 58348791) is 2-methoxy-N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for 2-methoxy-N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for 2-methoxy-N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide is COCC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)COC)C(C)C)=N5)cc3)cc2C1)C(C)C.

What is the InChIKey of 2-methoxy-N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?

The InChIKey is ZDMMKTRJWIJCRN-QDPHNKLRSA-N. The full InChI is InChI=1S/C46H56N6O6/c1-27(2)43(49-41(53)25-57-5)45(55)51-19-7-9-39(51)37-23-33-21-31(15-17-35(33)47-37)29-11-13-30(14-12-29)32-16-18-36-34(22-32)24-38(48-36)40-10-8-20-52(40)46(56)44(28(3)4)50-42(54)26-58-6/h11-18,21-22,27-28,39-40,43-44H,7-10,19-20,23-26H2,1-6H3,(H,49,53)(H,50,54)/t39-,40-,43-,44-/m0/s1.

What are the key properties of 2-methoxy-N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?

2-methoxy-N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide has a molecular weight of 788.99 g/mol, XLogP of 5.83, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 58348791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).