[4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium

C44H61N4O10+ — CID 163781307

IUPAC[4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium
SMILESCC[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([OH2+])cc1)C(=O)OC)C(C)C
InChIInChI=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)/p+1/t28-,35+,36+,37+,38+,39-/m0/s1
InChIKeyMOVAFFRTIYGUBZ-GPNAFLRLSA-O
MW805.99 g/mol
LogP3.72
Rot. Bonds20

About [4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium

[4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium (PubChem CID 163781307) has the molecular formula C44H61N4O10+ and a molecular weight of 805.99 g/mol. Its IUPAC name is [4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium.

Molecular Properties

Compound Name[4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium
PubChem CID163781307
Molecular FormulaC44H61N4O10+
Molecular Weight805.99 g/mol
Exact Mass805.44
IUPAC Name[4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium
SMILESCC[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([OH2+])cc1)C(=O)OC)C(C)C
InChIInChI=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)/p+1/t28-,35+,36+,37+,38+,39-/m0/s1
InChIKeyMOVAFFRTIYGUBZ-GPNAFLRLSA-O
XLogP3.72
TPSA177.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500805.99
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium?
The IUPAC name of [4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium (CID 163781307) is [4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium.
What is the SMILES notation for [4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium?
The canonical SMILES for [4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium 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([OH2+])cc1)C(=O)OC)C(C)C.
What is the InChIKey of [4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium?
The InChIKey is MOVAFFRTIYGUBZ-GPNAFLRLSA-O. 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)/p+1/t28-,35+,36+,37+,38+,39-/m0/s1.
What are the key properties of [4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium?
[4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium has a molecular weight of 805.99 g/mol, XLogP of 3.72, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-[(2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]oxidanium is sourced from PubChem (CID 163781307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).