5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide

C40H41N5O4 — CID 112500251

IUPAC5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2ccc(CNC(=O)NCc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIInChI=1S/C40H41N5O4/c1-26-20-30-12-8-9-13-31(30)25-45(26)39(48)36-21-29(24-42-40(49)41-23-28-10-6-5-7-11-28)14-19-34(36)37-22-35(27(2)43(37)3)38(47)44(4)32-15-17-33(46)18-16-32/h5-19,21-22,26,46H,20,23-25H2,1-4H3,(H2,41,42,49)/t26-/m1/s1
InChIKeyPLXKZMQCIWLUGF-AREMUKBSSA-N
MW655.80 g/mol
LogP6.57
Rot. Bonds8

About 5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide

5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide (PubChem CID 112500251) has the molecular formula C40H41N5O4 and a molecular weight of 655.80 g/mol. Its IUPAC name is 5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide
PubChem CID112500251
Molecular FormulaC40H41N5O4
Molecular Weight655.80 g/mol
Exact Mass655.32
IUPAC Name5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2ccc(CNC(=O)NCc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIInChI=1S/C40H41N5O4/c1-26-20-30-12-8-9-13-31(30)25-45(26)39(48)36-21-29(24-42-40(49)41-23-28-10-6-5-7-11-28)14-19-34(36)37-22-35(27(2)43(37)3)38(47)44(4)32-15-17-33(46)18-16-32/h5-19,21-22,26,46H,20,23-25H2,1-4H3,(H2,41,42,49)/t26-/m1/s1
InChIKeyPLXKZMQCIWLUGF-AREMUKBSSA-N
XLogP6.57
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide (CID 112500251) is 5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide is Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2ccc(CNC(=O)NCc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C.
What is the InChIKey of 5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide?
The InChIKey is PLXKZMQCIWLUGF-AREMUKBSSA-N. The full InChI is InChI=1S/C40H41N5O4/c1-26-20-30-12-8-9-13-31(30)25-45(26)39(48)36-21-29(24-42-40(49)41-23-28-10-6-5-7-11-28)14-19-34(36)37-22-35(27(2)43(37)3)38(47)44(4)32-15-17-33(46)18-16-32/h5-19,21-22,26,46H,20,23-25H2,1-4H3,(H2,41,42,49)/t26-/m1/s1.
What are the key properties of 5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide?
5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide has a molecular weight of 655.80 g/mol, XLogP of 6.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(benzylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 112500251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).