[1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-6-methyl-4-oxo-2,5-di(propan-2-yl)heptanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2,5-di(propan-2-yl)heptanamide

C91H139N7O15S — CID 160964029

About [1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-6-methyl-4-oxo-2,5-di(propan-2-yl)heptanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2,5-di(propan-2-yl)heptanamide

[1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-6-methyl-4-oxo-2,5-di(propan-2-yl)heptanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2,5-di(propan-2-yl)heptanamide (PubChem CID 160964029) has the molecular formula C91H139N7O15S and a molecular weight of 1603.21 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)-3-methyl-2-[[(2S)-6-methyl-4-oxo-2,5-di(propan-2-yl)heptanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2,5-di(propan-2-yl)heptanamide.

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)-3-methyl-2-[[(2S)-6-methyl-4-oxo-2,5-di(propan-2-yl)heptanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2,5-di(propan-2-yl)heptanamide
• PubChem CID: 160964029
• Molecular Formula: C91H139N7O15S
• Molecular Weight: 1603.21 g/mol
• Exact Mass: 1602.00
• 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)-3-methyl-2-[[(2S)-6-methyl-4-oxo-2,5-di(propan-2-yl)heptanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2,5-di(propan-2-yl)heptanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C(C)C)C(C)C)C(C)C.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(C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)[C@H]1Cc1ccccc1
• InChI: InChI=1S/C46H68N4O9.C45H71N3O6S/c1-26(2)32(24-36(51)39(27(3)4)28(5)6)42(53)47-40(29(7)8)44(55)48-21-15-19-33(48)43(54)49-22-16-20-34(49)46(57)59-41(30(9)10)45(56)50-35(37(58-11)25-38(50)52)23-31-17-13-12-14-18-31;1-13-31(8)42(47(10)45(52)35(28(2)3)26-38(50)41(29(4)5)30(6)7)39(53-11)27-40(51)48-22-17-20-36(48)43(54-12)32(9)37(49)25-34(44-46-21-23-55-44)24-33-18-15-14-16-19-33/h12-14,17-18,25-30,32-35,39-41H,15-16,19-24H2,1-11H3,(H,47,53);14-16,18-19,21,23,28-32,34-36,39,41-43H,13,17,20,22,24-27H2,1-12H3/t32-,33-,34-,35-,40-,41?;31-,32-,34+,35-,36-,39+,42-,43+/m00/s1
• InChIKey: SXJMLDWBDWPUAO-BBQSHURPSA-N
• XLogP: 13.86
• TPSA: 265.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 41
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1603.21
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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)-3-methyl-2-[[(2S)-6-methyl-4-oxo-2,5-di(propan-2-yl)heptanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2,5-di(propan-2-yl)heptanamide?

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)-3-methyl-2-[[(2S)-6-methyl-4-oxo-2,5-di(propan-2-yl)heptanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2,5-di(propan-2-yl)heptanamide (CID 160964029) is [1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-6-methyl-4-oxo-2,5-di(propan-2-yl)heptanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2,5-di(propan-2-yl)heptanamide.

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)-3-methyl-2-[[(2S)-6-methyl-4-oxo-2,5-di(propan-2-yl)heptanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2,5-di(propan-2-yl)heptanamide?

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)-3-methyl-2-[[(2S)-6-methyl-4-oxo-2,5-di(propan-2-yl)heptanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2,5-di(propan-2-yl)heptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C(C)C)C(C)C)C(C)C.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(C(C)C)C(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)-3-methyl-2-[[(2S)-6-methyl-4-oxo-2,5-di(propan-2-yl)heptanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2,5-di(propan-2-yl)heptanamide?

The InChIKey is SXJMLDWBDWPUAO-BBQSHURPSA-N. The full InChI is InChI=1S/C46H68N4O9.C45H71N3O6S/c1-26(2)32(24-36(51)39(27(3)4)28(5)6)42(53)47-40(29(7)8)44(55)48-21-15-19-33(48)43(54)49-22-16-20-34(49)46(57)59-41(30(9)10)45(56)50-35(37(58-11)25-38(50)52)23-31-17-13-12-14-18-31;1-13-31(8)42(47(10)45(52)35(28(2)3)26-38(50)41(29(4)5)30(6)7)39(53-11)27-40(51)48-22-17-20-36(48)43(54-12)32(9)37(49)25-34(44-46-21-23-55-44)24-33-18-15-14-16-19-33/h12-14,17-18,25-30,32-35,39-41H,15-16,19-24H2,1-11H3,(H,47,53);14-16,18-19,21,23,28-32,34-36,39,41-43H,13,17,20,22,24-27H2,1-12H3/t32-,33-,34-,35-,40-,41?;31-,32-,34+,35-,36-,39+,42-,43+/m00/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)-3-methyl-2-[[(2S)-6-methyl-4-oxo-2,5-di(propan-2-yl)heptanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2,5-di(propan-2-yl)heptanamide?

[1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-6-methyl-4-oxo-2,5-di(propan-2-yl)heptanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2,5-di(propan-2-yl)heptanamide has a molecular weight of 1603.21 g/mol, XLogP of 13.86, 41 rotatable bonds, 1 hydrogen bond donors, and 17 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)-3-methyl-2-[[(2S)-6-methyl-4-oxo-2,5-di(propan-2-yl)heptanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2,5-di(propan-2-yl)heptanamide is sourced from PubChem (CID 160964029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).