methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate

C45H62N4O10 — CID 155298543

About methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate

methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate (PubChem CID 155298543) has the molecular formula C45H62N4O10 and a molecular weight of 819.01 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate
• PubChem CID: 155298543
• Molecular Formula: C45H62N4O10
• Molecular Weight: 819.01 g/mol
• Exact Mass: 818.45
• IUPAC Name: methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate
• 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](CCc1ccc(O)cc1)C(=O)OC)C(C)C
• InChI: InChI=1S/C45H62N4O10/c1-11-29(4)40(59-45(56)38(47(5)6)27-32-16-23-35(57-9)24-17-32)41(52)46-39(28(2)3)43(54)49(8)37(26-31-14-21-34(51)22-15-31)42(53)48(7)36(44(55)58-10)25-18-30-12-19-33(50)20-13-30/h12-17,19-24,28-29,36-40,50-51H,11,18,25-27H2,1-10H3,(H,46,52)/t29-,36-,37+,38-,39-,40+/m1/s1
• InChIKey: SLJWMPOTNCCQGC-AFTXBIAYSA-N
• XLogP: 4.38
• TPSA: 175.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.01
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate?

The IUPAC name of methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate (CID 155298543) is methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate.

What is the SMILES notation for methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate?

The canonical SMILES for methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate 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](CCc1ccc(O)cc1)C(=O)OC)C(C)C.

What is the InChIKey of methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate?

The InChIKey is SLJWMPOTNCCQGC-AFTXBIAYSA-N. The full InChI is InChI=1S/C45H62N4O10/c1-11-29(4)40(59-45(56)38(47(5)6)27-32-16-23-35(57-9)24-17-32)41(52)46-39(28(2)3)43(54)49(8)37(26-31-14-21-34(51)22-15-31)42(53)48(7)36(44(55)58-10)25-18-30-12-19-33(50)20-13-30/h12-17,19-24,28-29,36-40,50-51H,11,18,25-27H2,1-10H3,(H,46,52)/t29-,36-,37+,38-,39-,40+/m1/s1.

What are the key properties of methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate?

methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate has a molecular weight of 819.01 g/mol, XLogP of 4.38, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-(4-hydroxyphenyl)butanoate is sourced from PubChem (CID 155298543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).