methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate

C38H44N6O8 — CID 153331921

About methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate

methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate (PubChem CID 153331921) has the molecular formula C38H44N6O8 and a molecular weight of 712.80 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate
• PubChem CID: 153331921
• Molecular Formula: C38H44N6O8
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.32
• IUPAC Name: methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate
• SMILES: COC(=O)[C@H](CO)NCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN[C@@H](CO)C(=O)OC)cn4)c3C)c2C)cc1C
• InChI: InChI=1S/C38H44N6O8/c1-21-13-31(39-15-25(21)17-41-33(19-45)37(49)51-5)35(47)43-29-11-7-9-27(23(29)3)28-10-8-12-30(24(28)4)44-36(48)32-14-22(2)26(16-40-32)18-42-34(20-46)38(50)52-6/h7-16,33-34,41-42,45-46H,17-20H2,1-6H3,(H,43,47)(H,44,48)/t33-,34-/m0/s1
• InChIKey: AKZAXALSIVLMJE-HEVIKAOCSA-N
• XLogP: 3.13
• TPSA: 201.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.80
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate?

The IUPAC name of methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate (CID 153331921) is methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate?

The canonical SMILES for methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate is COC(=O)[C@H](CO)NCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN[C@@H](CO)C(=O)OC)cn4)c3C)c2C)cc1C.

What is the InChIKey of methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate?

The InChIKey is AKZAXALSIVLMJE-HEVIKAOCSA-N. The full InChI is InChI=1S/C38H44N6O8/c1-21-13-31(39-15-25(21)17-41-33(19-45)37(49)51-5)35(47)43-29-11-7-9-27(23(29)3)28-10-8-12-30(24(28)4)44-36(48)32-14-22(2)26(16-40-32)18-42-34(20-46)38(50)52-6/h7-16,33-34,41-42,45-46H,17-20H2,1-6H3,(H,43,47)(H,44,48)/t33-,34-/m0/s1.

What are the key properties of methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate?

methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate has a molecular weight of 712.80 g/mol, XLogP of 3.13, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate is sourced from PubChem (CID 153331921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).