[1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C45H67N5O9 — CID 159721783

About [1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

[1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 159721783) has the molecular formula C45H67N5O9 and a molecular weight of 822.06 g/mol. Its IUPAC name is [1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 159721783
• Molecular Formula: C45H67N5O9
• Molecular Weight: 822.06 g/mol
• Exact Mass: 821.49
• IUPAC Name: [1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
• SMILES: COC1=CC(=O)N(C(=O)C(OC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)C(C)C)[C@H]1Cc1ccccc1
• InChI: InChI=1S/C45H67N5O9/c1-26(2)31(24-35(51)39(28(5)6)47(9)10)41(53)46-38(27(3)4)43(55)48-21-15-19-32(48)42(54)49-22-16-20-33(49)45(57)59-40(29(7)8)44(56)50-34(36(58-11)25-37(50)52)23-30-17-13-12-14-18-30/h12-14,17-18,25-29,31-34,38-40H,15-16,19-24H2,1-11H3,(H,46,53)/t31-,32-,33-,34-,38-,39-,40?/m0/s1
• InChIKey: FJXUZNNSLZDAJS-AXCWQNABSA-N
• XLogP: 4.01
• TPSA: 162.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	822.06
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of [1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 159721783) is [1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for [1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for [1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is COC1=CC(=O)N(C(=O)C(OC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)C(C)C)[C@H]1Cc1ccccc1.

What is the InChIKey of [1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is FJXUZNNSLZDAJS-AXCWQNABSA-N. The full InChI is InChI=1S/C45H67N5O9/c1-26(2)31(24-35(51)39(28(5)6)47(9)10)41(53)46-38(27(3)4)43(55)48-21-15-19-32(48)42(54)49-22-16-20-33(49)45(57)59-40(29(7)8)44(56)50-34(36(58-11)25-37(50)52)23-30-17-13-12-14-18-30/h12-14,17-18,25-29,31-34,38-40H,15-16,19-24H2,1-11H3,(H,46,53)/t31-,32-,33-,34-,38-,39-,40?/m0/s1.

What are the key properties of [1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

[1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 822.06 g/mol, XLogP of 4.01, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 159721783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).