(2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutyl]-N,3-dimethylbutanamide

C41H58N6O6S — CID 118425591

About (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutyl]-N,3-dimethylbutanamide

(2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutyl]-N,3-dimethylbutanamide (PubChem CID 118425591) has the molecular formula C41H58N6O6S and a molecular weight of 763.02 g/mol. Its IUPAC name is (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutyl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutyl]-N,3-dimethylbutanamide
• PubChem CID: 118425591
• Molecular Formula: C41H58N6O6S
• Molecular Weight: 763.02 g/mol
• Exact Mass: 762.41
• IUPAC Name: (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutyl]-N,3-dimethylbutanamide
• SMILES: CO[C@H]([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H](c1ccccc1)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C
• InChI: InChI=1S/C41H58N6O6S/c1-26(2)34(45-40(51)41(4,5)42)39(50)46(6)35(29-18-13-10-14-19-29)32(52-7)25-33(48)47-22-15-20-31(47)36(53-8)27(3)37(49)44-30(38-43-21-23-54-38)24-28-16-11-9-12-17-28/h9-14,16-19,21,23,26-27,30-32,34-36H,15,20,22,24-25,42H2,1-8H3,(H,44,49)(H,45,51)/t27-,30+,31+,32-,34+,35+,36-/m1/s1
• InChIKey: VFRWKTVPHDYQPQ-YWNKVXSVSA-N
• XLogP: 4.67
• TPSA: 156.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.02
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutyl]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutyl]-N,3-dimethylbutanamide (CID 118425591) is (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutyl]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutyl]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutyl]-N,3-dimethylbutanamide is CO[C@H]([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H](c1ccccc1)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C.

What is the InChIKey of (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutyl]-N,3-dimethylbutanamide?

The InChIKey is VFRWKTVPHDYQPQ-YWNKVXSVSA-N. The full InChI is InChI=1S/C41H58N6O6S/c1-26(2)34(45-40(51)41(4,5)42)39(50)46(6)35(29-18-13-10-14-19-29)32(52-7)25-33(48)47-22-15-20-31(47)36(53-8)27(3)37(49)44-30(38-43-21-23-54-38)24-28-16-11-9-12-17-28/h9-14,16-19,21,23,26-27,30-32,34-36H,15,20,22,24-25,42H2,1-8H3,(H,44,49)(H,45,51)/t27-,30+,31+,32-,34+,35+,36-/m1/s1.

What are the key properties of (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutyl]-N,3-dimethylbutanamide?

(2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutyl]-N,3-dimethylbutanamide has a molecular weight of 763.02 g/mol, XLogP of 4.67, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 118425591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).