(2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid

C63H63N3O11S — CID 23729686

IUPAC(2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid
SMILESCOc1cccc2c(-c3cc(CCCOC(=O)N([C@@H](Cc4ccc(OCc5ccc(C(=O)c6ccccc6)cc5)cc4)C(=O)O)S(=O)(=O)c4cccc5c(N(C)C)cccc45)c4c(c3O)[C@@H](C)N[C@H](C)C4)c(C)cc(OC)c12
InChIInChI=1S/C63H63N3O11S/c1-38-33-55(75-7)59-49(20-12-22-54(59)74-6)57(38)51-36-45(50-34-39(2)64-40(3)58(50)61(51)68)17-14-32-76-63(71)66(78(72,73)56-23-13-18-47-48(56)19-11-21-52(47)65(4)5)53(62(69)70)35-41-26-30-46(31-27-41)77-37-42-24-28-44(29-25-42)60(67)43-15-9-8-10-16-43/h8-13,15-16,18-31,33,36,39-40,53,64,68H,14,17,32,34-35,37H2,1-7H3,(H,69,70)/t39-,40-,53+/m1/s1
InChIKeyBSERJHDFRZPOAE-TVMXVNEGSA-N
MW1070.27 g/mol
LogP11.62
Rot. Bonds19

About (2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid

(2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid (PubChem CID 23729686) has the molecular formula C63H63N3O11S and a molecular weight of 1070.27 g/mol. Its IUPAC name is (2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid
PubChem CID23729686
Molecular FormulaC63H63N3O11S
Molecular Weight1070.27 g/mol
Exact Mass1069.42
IUPAC Name(2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid
SMILESCOc1cccc2c(-c3cc(CCCOC(=O)N([C@@H](Cc4ccc(OCc5ccc(C(=O)c6ccccc6)cc5)cc4)C(=O)O)S(=O)(=O)c4cccc5c(N(C)C)cccc45)c4c(c3O)[C@@H](C)N[C@H](C)C4)c(C)cc(OC)c12
InChIInChI=1S/C63H63N3O11S/c1-38-33-55(75-7)59-49(20-12-22-54(59)74-6)57(38)51-36-45(50-34-39(2)64-40(3)58(50)61(51)68)17-14-32-76-63(71)66(78(72,73)56-23-13-18-47-48(56)19-11-21-52(47)65(4)5)53(62(69)70)35-41-26-30-46(31-27-41)77-37-42-24-28-44(29-25-42)60(67)43-15-9-8-10-16-43/h8-13,15-16,18-31,33,36,39-40,53,64,68H,14,17,32,34-35,37H2,1-7H3,(H,69,70)/t39-,40-,53+/m1/s1
InChIKeyBSERJHDFRZPOAE-TVMXVNEGSA-N
XLogP11.62
TPSA181.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.27
LogP ≤ 511.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid (CID 23729686) is (2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid is COc1cccc2c(-c3cc(CCCOC(=O)N([C@@H](Cc4ccc(OCc5ccc(C(=O)c6ccccc6)cc5)cc4)C(=O)O)S(=O)(=O)c4cccc5c(N(C)C)cccc45)c4c(c3O)[C@@H](C)N[C@H](C)C4)c(C)cc(OC)c12.
What is the InChIKey of (2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid?
The InChIKey is BSERJHDFRZPOAE-TVMXVNEGSA-N. The full InChI is InChI=1S/C63H63N3O11S/c1-38-33-55(75-7)59-49(20-12-22-54(59)74-6)57(38)51-36-45(50-34-39(2)64-40(3)58(50)61(51)68)17-14-32-76-63(71)66(78(72,73)56-23-13-18-47-48(56)19-11-21-52(47)65(4)5)53(62(69)70)35-41-26-30-46(31-27-41)77-37-42-24-28-44(29-25-42)60(67)43-15-9-8-10-16-43/h8-13,15-16,18-31,33,36,39-40,53,64,68H,14,17,32,34-35,37H2,1-7H3,(H,69,70)/t39-,40-,53+/m1/s1.
What are the key properties of (2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid?
(2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid has a molecular weight of 1070.27 g/mol, XLogP of 11.62, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 23729686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).