(2S)-2-amino-N-[(2S,3S,4R)-3-hydroxy-5-[[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide

C40H57N5O9 — CID 90753268

About (2S)-2-amino-N-[(2S,3S,4R)-3-hydroxy-5-[[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide

(2S)-2-amino-N-[(2S,3S,4R)-3-hydroxy-5-[[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide (PubChem CID 90753268) has the molecular formula C40H57N5O9 and a molecular weight of 751.92 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3S,4R)-3-hydroxy-5-[[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S,3S,4R)-3-hydroxy-5-[[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide
• PubChem CID: 90753268
• Molecular Formula: C40H57N5O9
• Molecular Weight: 751.92 g/mol
• Exact Mass: 751.42
• IUPAC Name: (2S)-2-amino-N-[(2S,3S,4R)-3-hydroxy-5-[[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide
• SMILES: COc1ccc(CNC(=O)C(NC(=O)[C@H](NCc2cc(OC)c(OC)cc2OC)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)C(C)(C)C)C(C)C)c(O)c1
• InChI: InChI=1S/C40H57N5O9/c1-23(2)33(37(48)43-21-25-15-16-27(51-6)19-29(25)46)45-38(49)34(42-22-26-18-31(53-8)32(54-9)20-30(26)52-7)35(47)28(17-24-13-11-10-12-14-24)44-39(50)36(41)40(3,4)5/h10-16,18-20,23,28,33-36,42,46-47H,17,21-22,41H2,1-9H3,(H,43,48)(H,44,50)(H,45,49)/t28-,33?,34+,35-,36+/m0/s1
• InChIKey: NQJDBWXTLCUDRM-WSKGKXEJSA-N
• XLogP: 2.80
• TPSA: 202.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.92
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3S,4R)-3-hydroxy-5-[[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide?

The IUPAC name of (2S)-2-amino-N-[(2S,3S,4R)-3-hydroxy-5-[[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide (CID 90753268) is (2S)-2-amino-N-[(2S,3S,4R)-3-hydroxy-5-[[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S,3S,4R)-3-hydroxy-5-[[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S,3S,4R)-3-hydroxy-5-[[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide is COc1ccc(CNC(=O)C(NC(=O)[C@H](NCc2cc(OC)c(OC)cc2OC)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)C(C)(C)C)C(C)C)c(O)c1.

What is the InChIKey of (2S)-2-amino-N-[(2S,3S,4R)-3-hydroxy-5-[[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide?

The InChIKey is NQJDBWXTLCUDRM-WSKGKXEJSA-N. The full InChI is InChI=1S/C40H57N5O9/c1-23(2)33(37(48)43-21-25-15-16-27(51-6)19-29(25)46)45-38(49)34(42-22-26-18-31(53-8)32(54-9)20-30(26)52-7)35(47)28(17-24-13-11-10-12-14-24)44-39(50)36(41)40(3,4)5/h10-16,18-20,23,28,33-36,42,46-47H,17,21-22,41H2,1-9H3,(H,43,48)(H,44,50)(H,45,49)/t28-,33?,34+,35-,36+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S,3S,4R)-3-hydroxy-5-[[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide?

(2S)-2-amino-N-[(2S,3S,4R)-3-hydroxy-5-[[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 751.92 g/mol, XLogP of 2.80, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S,3S,4R)-3-hydroxy-5-[[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 90753268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).