[(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate

C44H60N4O10 — CID 155298588

About [(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate

[(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate (PubChem CID 155298588) has the molecular formula C44H60N4O10 and a molecular weight of 804.98 g/mol. Its IUPAC name is [(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate.

Molecular Properties

• Compound Name: [(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
• PubChem CID: 155298588
• Molecular Formula: C44H60N4O10
• Molecular Weight: 804.98 g/mol
• Exact Mass: 804.43
• IUPAC Name: [(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
• SMILES: CC[C@@H](C)[C@@H](OC(=O)[C@@H](Cc1ccc(OC)cc1)N(C)C)C(=O)N[C@@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)OC)C(C)C
• InChI: InChI=1S/C44H60N4O10/c1-11-28(4)39(58-44(55)36(46(5)6)25-31-16-22-34(56-9)23-17-31)40(51)45-38(27(2)3)42(53)47(7)35(24-29-12-18-32(49)19-13-29)41(52)48(8)37(43(54)57-10)26-30-14-20-33(50)21-15-30/h12-23,27-28,35-39,49-50H,11,24-26H2,1-10H3,(H,45,51)/t28-,35+,36-,37+,38-,39-/m1/s1
• InChIKey: MOVAFFRTIYGUBZ-ZMWLLORHSA-N
• XLogP: 3.99
• TPSA: 175.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.98
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate?

The IUPAC name of [(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate (CID 155298588) is [(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate.

What is the SMILES notation for [(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate?

The canonical SMILES for [(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate is CC[C@@H](C)[C@@H](OC(=O)[C@@H](Cc1ccc(OC)cc1)N(C)C)C(=O)N[C@@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)OC)C(C)C.

What is the InChIKey of [(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate?

The InChIKey is MOVAFFRTIYGUBZ-ZMWLLORHSA-N. The full InChI is InChI=1S/C44H60N4O10/c1-11-28(4)39(58-44(55)36(46(5)6)25-31-16-22-34(56-9)23-17-31)40(51)45-38(27(2)3)42(53)47(7)35(24-29-12-18-32(49)19-13-29)41(52)48(8)37(43(54)57-10)26-30-14-20-33(50)21-15-30/h12-23,27-28,35-39,49-50H,11,24-26H2,1-10H3,(H,45,51)/t28-,35+,36-,37+,38-,39-/m1/s1.

What are the key properties of [(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate?

[(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate has a molecular weight of 804.98 g/mol, XLogP of 3.99, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 155298588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).