[(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate

C₄₆H₆₃N₃O₈ — CID 159001163

About [(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate

[(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate (PubChem CID 159001163) has the molecular formula C₄₆H₆₃N₃O₈ and a molecular weight of 786.02 g/mol. Its IUPAC name is [(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate.

Molecular Properties

• Compound Name: [(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
• PubChem CID: 159001163
• Molecular Formula: C₄₆H₆₃N₃O₈
• Molecular Weight: 786.02 g/mol
• Exact Mass: 785.46
• IUPAC Name: [(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
• SMILES: CC[C@H](C)[C@H](OC(=O)[C@@H](Cc1ccc(C)cc1)N(C)C)C(=O)C[C@@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@H](Cc1ccc(C)cc1)C(=O)OC)C(C)C
• InChI: InChI=1S/C46H63N3O8/c1-12-32(6)42(57-46(55)39(47(7)8)26-33-17-13-30(4)14-18-33)41(51)28-37(29(2)3)43(52)48(9)38(25-35-21-23-36(50)24-22-35)44(53)49(10)40(45(54)56-11)27-34-19-15-31(5)16-20-34/h13-24,29,32,37-40,42,50H,12,25-28H2,1-11H3/t32-,37+,38-,39+,40+,42-/m0/s1
• InChIKey: YCSGTLSKMHMNKQ-HKGRDZCFSA-N
• XLogP: 5.98
• TPSA: 133.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.02
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate?

The IUPAC name of [(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate (CID 159001163) is [(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate.

What is the SMILES notation for [(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate?

The canonical SMILES for [(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate is CC[C@H](C)[C@H](OC(=O)[C@@H](Cc1ccc(C)cc1)N(C)C)C(=O)C[C@@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@H](Cc1ccc(C)cc1)C(=O)OC)C(C)C.

What is the InChIKey of [(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate?

The InChIKey is YCSGTLSKMHMNKQ-HKGRDZCFSA-N. The full InChI is InChI=1S/C46H63N3O8/c1-12-32(6)42(57-46(55)39(47(7)8)26-33-17-13-30(4)14-18-33)41(51)28-37(29(2)3)43(52)48(9)38(25-35-21-23-36(50)24-22-35)44(53)49(10)40(45(54)56-11)27-34-19-15-31(5)16-20-34/h13-24,29,32,37-40,42,50H,12,25-28H2,1-11H3/t32-,37+,38-,39+,40+,42-/m0/s1.

What are the key properties of [(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate?

[(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate has a molecular weight of 786.02 g/mol, XLogP of 5.98, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 159001163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159001163 — identifiers, structure, computed properties (public domain)

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