[4-[(2-aminophenyl)carbamoyl]phenyl]methyl N-[2-(2-morpholin-4-ylethoxy)ethyl]-N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate

C35H39N5O5 — CID 59544655

IUPAC[4-[(2-aminophenyl)carbamoyl]phenyl]methyl N-[2-(2-morpholin-4-ylethoxy)ethyl]-N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate
SMILESNc1ccccc1NC(=O)c1ccc(COC(=O)N(CCOCCN2CCOCC2)[C@@H](c2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C35H39N5O5/c36-31-10-4-5-11-32(31)38-34(41)29-14-12-27(13-15-29)26-45-35(42)40(20-24-44-23-19-39-17-21-43-22-18-39)33(28-7-2-1-3-8-28)30-9-6-16-37-25-30/h1-16,25,33H,17-24,26,36H2,(H,38,41)/t33-/m0/s1
InChIKeyYMEQXPAOLTUOKZ-XIFFEERXSA-N
MW609.73 g/mol
LogP4.99
Rot. Bonds13

About [4-[(2-aminophenyl)carbamoyl]phenyl]methyl N-[2-(2-morpholin-4-ylethoxy)ethyl]-N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate

[4-[(2-aminophenyl)carbamoyl]phenyl]methyl N-[2-(2-morpholin-4-ylethoxy)ethyl]-N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate (PubChem CID 59544655) has the molecular formula C35H39N5O5 and a molecular weight of 609.73 g/mol. Its IUPAC name is [4-[(2-aminophenyl)carbamoyl]phenyl]methyl N-[2-(2-morpholin-4-ylethoxy)ethyl]-N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate.

Molecular Properties

Compound Name[4-[(2-aminophenyl)carbamoyl]phenyl]methyl N-[2-(2-morpholin-4-ylethoxy)ethyl]-N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate
PubChem CID59544655
Molecular FormulaC35H39N5O5
Molecular Weight609.73 g/mol
Exact Mass609.30
IUPAC Name[4-[(2-aminophenyl)carbamoyl]phenyl]methyl N-[2-(2-morpholin-4-ylethoxy)ethyl]-N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate
SMILESNc1ccccc1NC(=O)c1ccc(COC(=O)N(CCOCCN2CCOCC2)[C@@H](c2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C35H39N5O5/c36-31-10-4-5-11-32(31)38-34(41)29-14-12-27(13-15-29)26-45-35(42)40(20-24-44-23-19-39-17-21-43-22-18-39)33(28-7-2-1-3-8-28)30-9-6-16-37-25-30/h1-16,25,33H,17-24,26,36H2,(H,38,41)/t33-/m0/s1
InChIKeyYMEQXPAOLTUOKZ-XIFFEERXSA-N
XLogP4.99
TPSA119.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.73
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-aminophenyl)carbamoyl]phenyl]methyl N-[2-(2-morpholin-4-ylethoxy)ethyl]-N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate?
The IUPAC name of [4-[(2-aminophenyl)carbamoyl]phenyl]methyl N-[2-(2-morpholin-4-ylethoxy)ethyl]-N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate (CID 59544655) is [4-[(2-aminophenyl)carbamoyl]phenyl]methyl N-[2-(2-morpholin-4-ylethoxy)ethyl]-N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate.
What is the SMILES notation for [4-[(2-aminophenyl)carbamoyl]phenyl]methyl N-[2-(2-morpholin-4-ylethoxy)ethyl]-N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate?
The canonical SMILES for [4-[(2-aminophenyl)carbamoyl]phenyl]methyl N-[2-(2-morpholin-4-ylethoxy)ethyl]-N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate is Nc1ccccc1NC(=O)c1ccc(COC(=O)N(CCOCCN2CCOCC2)[C@@H](c2ccccc2)c2cccnc2)cc1.
What is the InChIKey of [4-[(2-aminophenyl)carbamoyl]phenyl]methyl N-[2-(2-morpholin-4-ylethoxy)ethyl]-N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate?
The InChIKey is YMEQXPAOLTUOKZ-XIFFEERXSA-N. The full InChI is InChI=1S/C35H39N5O5/c36-31-10-4-5-11-32(31)38-34(41)29-14-12-27(13-15-29)26-45-35(42)40(20-24-44-23-19-39-17-21-43-22-18-39)33(28-7-2-1-3-8-28)30-9-6-16-37-25-30/h1-16,25,33H,17-24,26,36H2,(H,38,41)/t33-/m0/s1.
What are the key properties of [4-[(2-aminophenyl)carbamoyl]phenyl]methyl N-[2-(2-morpholin-4-ylethoxy)ethyl]-N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate?
[4-[(2-aminophenyl)carbamoyl]phenyl]methyl N-[2-(2-morpholin-4-ylethoxy)ethyl]-N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate has a molecular weight of 609.73 g/mol, XLogP of 4.99, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-aminophenyl)carbamoyl]phenyl]methyl N-[2-(2-morpholin-4-ylethoxy)ethyl]-N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate is sourced from PubChem (CID 59544655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).