1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide

C48H65N7O8 — CID 91363853

About 1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide

1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 91363853) has the molecular formula C48H65N7O8 and a molecular weight of 868.09 g/mol. Its IUPAC name is 1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 91363853
• Molecular Formula: C48H65N7O8
• Molecular Weight: 868.09 g/mol
• Exact Mass: 867.49
• IUPAC Name: 1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: COCC(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)COC)C(C)(C)C)cc2)c2ccccc2)cc1)C(C)(C)C
• InChI: InChI=1S/C48H65N7O8/c1-47(2,3)41(51-39(56)30-62-7)45(60)54-26-12-16-37(54)43(58)49-34-22-18-32(19-23-34)28-53(36-14-10-9-11-15-36)29-33-20-24-35(25-21-33)50-44(59)38-17-13-27-55(38)46(61)42(48(4,5)6)52-40(57)31-63-8/h9-11,14-15,18-25,37-38,41-42H,12-13,16-17,26-31H2,1-8H3,(H,49,58)(H,50,59)(H,51,56)(H,52,57)/t37-,38?,41+,42+/m0/s1
• InChIKey: AKRYZKBYLBKDMR-KORLPGNHSA-N
• XLogP: 5.11
• TPSA: 178.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.09
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide (CID 91363853) is 1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide is COCC(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)COC)C(C)(C)C)cc2)c2ccccc2)cc1)C(C)(C)C.

What is the InChIKey of 1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is AKRYZKBYLBKDMR-KORLPGNHSA-N. The full InChI is InChI=1S/C48H65N7O8/c1-47(2,3)41(51-39(56)30-62-7)45(60)54-26-12-16-37(54)43(58)49-34-22-18-32(19-23-34)28-53(36-14-10-9-11-15-36)29-33-20-24-35(25-21-33)50-44(59)38-17-13-27-55(38)46(61)42(48(4,5)6)52-40(57)31-63-8/h9-11,14-15,18-25,37-38,41-42H,12-13,16-17,26-31H2,1-8H3,(H,49,58)(H,50,59)(H,51,56)(H,52,57)/t37-,38?,41+,42+/m0/s1.

What are the key properties of 1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?

1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 868.09 g/mol, XLogP of 5.11, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91363853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).