[1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C38H43N5O6 — CID 68587246

IUPAC[1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCCN(NCc1ccc(O)c(O)c1)C(=O)c1cccc(C(=O)CNCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1
InChIInChI=1S/C38H43N5O6/c1-2-43(40-25-27-15-16-34(44)35(45)23-27)37(47)30-12-8-11-29(24-30)36(46)26-39-19-22-42-20-17-31(18-21-42)49-38(48)41-33-14-7-6-13-32(33)28-9-4-3-5-10-28/h3-16,23-24,31,39-40,44-45H,2,17-22,25-26H2,1H3,(H,41,48)
InChIKeyPDLRYSGTQLFGQV-UHFFFAOYSA-N
MW665.79 g/mol
LogP5.42
Rot. Bonds14

About [1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 68587246) has the molecular formula C38H43N5O6 and a molecular weight of 665.79 g/mol. Its IUPAC name is [1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID68587246
Molecular FormulaC38H43N5O6
Molecular Weight665.79 g/mol
Exact Mass665.32
IUPAC Name[1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCCN(NCc1ccc(O)c(O)c1)C(=O)c1cccc(C(=O)CNCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1
InChIInChI=1S/C38H43N5O6/c1-2-43(40-25-27-15-16-34(44)35(45)23-27)37(47)30-12-8-11-29(24-30)36(46)26-39-19-22-42-20-17-31(18-21-42)49-38(48)41-33-14-7-6-13-32(33)28-9-4-3-5-10-28/h3-16,23-24,31,39-40,44-45H,2,17-22,25-26H2,1H3,(H,41,48)
InChIKeyPDLRYSGTQLFGQV-UHFFFAOYSA-N
XLogP5.42
TPSA143.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 55.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[2-[[1-[3-[ethyl-[(4-methoxyphenyl)methylamino]carbamoyl]phenyl]-1-oxopropan-2-yl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66776015
[1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 68779421
[1-[2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66756251
[1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66756018
[1-[2-[[2-[4-[[4-(dimethylcarbamoyl)piperazin-1-yl]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66756290
[1-[2-[[3-[2-[(2-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11996146
[1-[2-[[3-[2-[(3-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11996296
[1-[2-[[2-[2-fluoro-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 68777819
[1-[2-[[3-[[2-(ethylamino)acetyl]amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11853459
[1-[2-[[2-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66755786
[1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66756087
[1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 87210667

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 68587246) is [1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CCN(NCc1ccc(O)c(O)c1)C(=O)c1cccc(C(=O)CNCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1.
What is the InChIKey of [1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is PDLRYSGTQLFGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O6/c1-2-43(40-25-27-15-16-34(44)35(45)23-27)37(47)30-12-8-11-29(24-30)36(46)26-39-19-22-42-20-17-31(18-21-42)49-38(48)41-33-14-7-6-13-32(33)28-9-4-3-5-10-28/h3-16,23-24,31,39-40,44-45H,2,17-22,25-26H2,1H3,(H,41,48).
What are the key properties of [1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 665.79 g/mol, XLogP of 5.42, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 68587246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).