(2S)-2-[[(2S)-2-[(4-aminophenyl)methyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S)-5-ethyl-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]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C49H75N7O6S — CID 155068841

About (2S)-2-[[(2S)-2-[(4-aminophenyl)methyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S)-5-ethyl-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]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-[(4-aminophenyl)methyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S)-5-ethyl-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]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 155068841) has the molecular formula C49H75N7O6S and a molecular weight of 890.25 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(4-aminophenyl)methyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S)-5-ethyl-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]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(4-aminophenyl)methyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S)-5-ethyl-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]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 155068841
• Molecular Formula: C49H75N7O6S
• Molecular Weight: 890.25 g/mol
• Exact Mass: 889.55
• IUPAC Name: (2S)-2-[[(2S)-2-[(4-aminophenyl)methyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S)-5-ethyl-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]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCC(CC)[C@@H]([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@H](C(C)C)N(C)Cc1ccc(N)cc1)C(C)C
• InChI: InChI=1S/C49H75N7O6S/c1-12-36(13-2)44(55(9)49(60)42(31(3)4)53-47(59)43(32(5)6)54(8)30-35-21-23-37(50)24-22-35)40(61-10)29-41(57)56-26-17-20-39(56)45(62-11)33(7)46(58)52-38(48-51-25-27-63-48)28-34-18-15-14-16-19-34/h14-16,18-19,21-25,27,31-33,36,38-40,42-45H,12-13,17,20,26,28-30,50H2,1-11H3,(H,52,58)(H,53,59)/t33-,38+,39+,40-,42+,43+,44+,45-/m1/s1
• InChIKey: KLWHWISYLWRBDP-JFMINZOLSA-N
• XLogP: 6.73
• TPSA: 159.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.25
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(4-aminophenyl)methyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S)-5-ethyl-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]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[(4-aminophenyl)methyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S)-5-ethyl-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]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 155068841) is (2S)-2-[[(2S)-2-[(4-aminophenyl)methyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S)-5-ethyl-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]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(4-aminophenyl)methyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S)-5-ethyl-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]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[(4-aminophenyl)methyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S)-5-ethyl-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]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(CC)[C@@H]([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@H](C(C)C)N(C)Cc1ccc(N)cc1)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[(4-aminophenyl)methyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S)-5-ethyl-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]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is KLWHWISYLWRBDP-JFMINZOLSA-N. The full InChI is InChI=1S/C49H75N7O6S/c1-12-36(13-2)44(55(9)49(60)42(31(3)4)53-47(59)43(32(5)6)54(8)30-35-21-23-37(50)24-22-35)40(61-10)29-41(57)56-26-17-20-39(56)45(62-11)33(7)46(58)52-38(48-51-25-27-63-48)28-34-18-15-14-16-19-34/h14-16,18-19,21-25,27,31-33,36,38-40,42-45H,12-13,17,20,26,28-30,50H2,1-11H3,(H,52,58)(H,53,59)/t33-,38+,39+,40-,42+,43+,44+,45-/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[(4-aminophenyl)methyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S)-5-ethyl-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]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

(2S)-2-[[(2S)-2-[(4-aminophenyl)methyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S)-5-ethyl-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]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 890.25 g/mol, XLogP of 6.73, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(4-aminophenyl)methyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S)-5-ethyl-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]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 155068841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).