(2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butyl]amino]-3-hydroxy-N-[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanamide

C52H67N5O9 — CID 91302292

About (2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butyl]amino]-3-hydroxy-N-[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanamide

(2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butyl]amino]-3-hydroxy-N-[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanamide (PubChem CID 91302292) has the molecular formula C52H67N5O9 and a molecular weight of 906.13 g/mol. Its IUPAC name is (2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butyl]amino]-3-hydroxy-N-[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanamide.

Molecular Properties

• Compound Name: (2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butyl]amino]-3-hydroxy-N-[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanamide
• PubChem CID: 91302292
• Molecular Formula: C52H67N5O9
• Molecular Weight: 906.13 g/mol
• Exact Mass: 905.49
• IUPAC Name: (2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butyl]amino]-3-hydroxy-N-[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanamide
• SMILES: COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](NCc2cc(OC)c(OC)c(OC)c2)[C@H](O)[C@H](Cc2ccccc2)NC[C@@H](NC(=O)Cc2cccc3ccccc23)C(C)(C)C)C(C)C)c(O)c1
• InChI: InChI=1S/C52H67N5O9/c1-32(2)46(50(61)55-30-37-22-23-38(63-6)28-41(37)58)57-51(62)47(54-29-34-25-42(64-7)49(66-9)43(26-34)65-8)48(60)40(24-33-16-11-10-12-17-33)53-31-44(52(3,4)5)56-45(59)27-36-20-15-19-35-18-13-14-21-39(35)36/h10-23,25-26,28,32,40,44,46-48,53-54,58,60H,24,27,29-31H2,1-9H3,(H,55,61)(H,56,59)(H,57,62)/t40-,44+,46-,47+,48+/m0/s1
• InChIKey: WGGGZAWKCUFILM-NFCUNXHDSA-N
• XLogP: 5.83
• TPSA: 188.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	906.13
LogP ≤ 5	5.83
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 (2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butyl]amino]-3-hydroxy-N-[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanamide?

The IUPAC name of (2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butyl]amino]-3-hydroxy-N-[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanamide (CID 91302292) is (2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butyl]amino]-3-hydroxy-N-[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanamide.

What is the SMILES notation for (2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butyl]amino]-3-hydroxy-N-[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanamide?

The canonical SMILES for (2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butyl]amino]-3-hydroxy-N-[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanamide is COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](NCc2cc(OC)c(OC)c(OC)c2)[C@H](O)[C@H](Cc2ccccc2)NC[C@@H](NC(=O)Cc2cccc3ccccc23)C(C)(C)C)C(C)C)c(O)c1.

What is the InChIKey of (2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butyl]amino]-3-hydroxy-N-[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanamide?

The InChIKey is WGGGZAWKCUFILM-NFCUNXHDSA-N. The full InChI is InChI=1S/C52H67N5O9/c1-32(2)46(50(61)55-30-37-22-23-38(63-6)28-41(37)58)57-51(62)47(54-29-34-25-42(64-7)49(66-9)43(26-34)65-8)48(60)40(24-33-16-11-10-12-17-33)53-31-44(52(3,4)5)56-45(59)27-36-20-15-19-35-18-13-14-21-39(35)36/h10-23,25-26,28,32,40,44,46-48,53-54,58,60H,24,27,29-31H2,1-9H3,(H,55,61)(H,56,59)(H,57,62)/t40-,44+,46-,47+,48+/m0/s1.

What are the key properties of (2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butyl]amino]-3-hydroxy-N-[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanamide?

(2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butyl]amino]-3-hydroxy-N-[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanamide has a molecular weight of 906.13 g/mol, XLogP of 5.83, 23 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butyl]amino]-3-hydroxy-N-[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanamide is sourced from PubChem (CID 91302292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).