(2S)-N-[(3R,5S)-3-methoxy-1-[(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]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanamide

C50H77N7O6S — CID 126595974

About (2S)-N-[(3R,5S)-3-methoxy-1-[(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]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanamide

(2S)-N-[(3R,5S)-3-methoxy-1-[(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]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanamide (PubChem CID 126595974) has the molecular formula C50H77N7O6S and a molecular weight of 904.28 g/mol. Its IUPAC name is (2S)-N-[(3R,5S)-3-methoxy-1-[(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]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,5S)-3-methoxy-1-[(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]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanamide
• PubChem CID: 126595974
• Molecular Formula: C50H77N7O6S
• Molecular Weight: 904.28 g/mol
• Exact Mass: 903.57
• IUPAC Name: (2S)-N-[(3R,5S)-3-methoxy-1-[(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]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanamide
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)CCc1ccc(NC)cc1)C(C)C
• InChI: InChI=1S/C50H77N7O6S/c1-13-34(6)45(56(10)50(61)43(32(2)3)54-48(60)44(33(4)5)55(9)28-25-36-21-23-38(51-8)24-22-36)41(62-11)31-42(58)57-27-17-20-40(57)46(63-12)35(7)47(59)53-39(49-52-26-29-64-49)30-37-18-15-14-16-19-37/h14-16,18-19,21-24,26,29,32-35,39-41,43-46,51H,13,17,20,25,27-28,30-31H2,1-12H3,(H,53,59)(H,54,60)/t34-,35+,39-,40-,41+,43-,44?,45?,46+/m0/s1
• InChIKey: FOBFXHAQCQCSCK-SNTHYYQMSA-N
• XLogP: 6.84
• TPSA: 145.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.28
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,5S)-3-methoxy-1-[(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]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(3R,5S)-3-methoxy-1-[(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]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanamide (CID 126595974) is (2S)-N-[(3R,5S)-3-methoxy-1-[(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]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(3R,5S)-3-methoxy-1-[(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]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(3R,5S)-3-methoxy-1-[(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]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanamide is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)CCc1ccc(NC)cc1)C(C)C.

What is the InChIKey of (2S)-N-[(3R,5S)-3-methoxy-1-[(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]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanamide?

The InChIKey is FOBFXHAQCQCSCK-SNTHYYQMSA-N. The full InChI is InChI=1S/C50H77N7O6S/c1-13-34(6)45(56(10)50(61)43(32(2)3)54-48(60)44(33(4)5)55(9)28-25-36-21-23-38(51-8)24-22-36)41(62-11)31-42(58)57-27-17-20-40(57)46(63-12)35(7)47(59)53-39(49-52-26-29-64-49)30-37-18-15-14-16-19-37/h14-16,18-19,21-24,26,29,32-35,39-41,43-46,51H,13,17,20,25,27-28,30-31H2,1-12H3,(H,53,59)(H,54,60)/t34-,35+,39-,40-,41+,43-,44?,45?,46+/m0/s1.

What are the key properties of (2S)-N-[(3R,5S)-3-methoxy-1-[(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]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanamide?

(2S)-N-[(3R,5S)-3-methoxy-1-[(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]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanamide has a molecular weight of 904.28 g/mol, XLogP of 6.84, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,5S)-3-methoxy-1-[(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]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanamide is sourced from PubChem (CID 126595974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).