phenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate

C39H38N4O5 — CID 112500254

IUPACphenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc(CNC(=O)Oc3ccccc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIInChI=1S/C39H38N4O5/c1-25-20-28-10-8-9-11-29(28)24-43(25)38(46)33-19-14-27(23-40-39(47)48-32-12-6-5-7-13-32)21-35(33)36-22-34(26(2)41(36)3)37(45)42(4)30-15-17-31(44)18-16-30/h5-19,21-22,25,44H,20,23-24H2,1-4H3,(H,40,47)/t25-/m1/s1
InChIKeyOQGCWCQKHRMROS-RUZDIDTESA-N
MW642.76 g/mol
LogP6.86
Rot. Bonds7

About phenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate

phenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate (PubChem CID 112500254) has the molecular formula C39H38N4O5 and a molecular weight of 642.76 g/mol. Its IUPAC name is phenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namephenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate
PubChem CID112500254
Molecular FormulaC39H38N4O5
Molecular Weight642.76 g/mol
Exact Mass642.28
IUPAC Namephenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc(CNC(=O)Oc3ccccc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIInChI=1S/C39H38N4O5/c1-25-20-28-10-8-9-11-29(28)24-43(25)38(46)33-19-14-27(23-40-39(47)48-32-12-6-5-7-13-32)21-35(33)36-22-34(26(2)41(36)3)37(45)42(4)30-15-17-31(44)18-16-30/h5-19,21-22,25,44H,20,23-24H2,1-4H3,(H,40,47)/t25-/m1/s1
InChIKeyOQGCWCQKHRMROS-RUZDIDTESA-N
XLogP6.86
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze phenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate?
The IUPAC name of phenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate (CID 112500254) is phenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate.
What is the SMILES notation for phenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate?
The canonical SMILES for phenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate is Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc(CNC(=O)Oc3ccccc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C.
What is the InChIKey of phenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate?
The InChIKey is OQGCWCQKHRMROS-RUZDIDTESA-N. The full InChI is InChI=1S/C39H38N4O5/c1-25-20-28-10-8-9-11-29(28)24-43(25)38(46)33-19-14-27(23-40-39(47)48-32-12-6-5-7-13-32)21-35(33)36-22-34(26(2)41(36)3)37(45)42(4)30-15-17-31(44)18-16-30/h5-19,21-22,25,44H,20,23-24H2,1-4H3,(H,40,47)/t25-/m1/s1.
What are the key properties of phenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate?
phenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate has a molecular weight of 642.76 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[[3-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-4-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]methyl]carbamate is sourced from PubChem (CID 112500254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).