[[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate

C33H34N2O3 — CID 46837725

IUPAC[[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate
SMILESCC(C(=O)NCCc1ccccc1)c1cccc(C(OC(=O)NCCc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H34N2O3/c1-25(32(36)34-22-20-26-12-5-2-6-13-26)29-18-11-19-30(24-29)31(28-16-9-4-10-17-28)38-33(37)35-23-21-27-14-7-3-8-15-27/h2-19,24-25,31H,20-23H2,1H3,(H,34,36)(H,35,37)
InChIKeyFQTITMODXPBKGH-UHFFFAOYSA-N
MW506.65 g/mol
LogP6.21
Rot. Bonds11

About [[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate

[[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate (PubChem CID 46837725) has the molecular formula C33H34N2O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is [[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Name[[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate
PubChem CID46837725
Molecular FormulaC33H34N2O3
Molecular Weight506.65 g/mol
Exact Mass506.26
IUPAC Name[[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate
SMILESCC(C(=O)NCCc1ccccc1)c1cccc(C(OC(=O)NCCc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H34N2O3/c1-25(32(36)34-22-20-26-12-5-2-6-13-26)29-18-11-19-30(24-29)31(28-16-9-4-10-17-28)38-33(37)35-23-21-27-14-7-3-8-15-27/h2-19,24-25,31H,20-23H2,1H3,(H,34,36)(H,35,37)
InChIKeyFQTITMODXPBKGH-UHFFFAOYSA-N
XLogP6.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate?
The IUPAC name of [[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate (CID 46837725) is [[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate.
What is the SMILES notation for [[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate?
The canonical SMILES for [[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate is CC(C(=O)NCCc1ccccc1)c1cccc(C(OC(=O)NCCc2ccccc2)c2ccccc2)c1.
What is the InChIKey of [[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate?
The InChIKey is FQTITMODXPBKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O3/c1-25(32(36)34-22-20-26-12-5-2-6-13-26)29-18-11-19-30(24-29)31(28-16-9-4-10-17-28)38-33(37)35-23-21-27-14-7-3-8-15-27/h2-19,24-25,31H,20-23H2,1H3,(H,34,36)(H,35,37).
What are the key properties of [[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate?
[[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate has a molecular weight of 506.65 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[1-oxo-1-(2-phenylethylamino)propan-2-yl]phenyl]-phenylmethyl] N-(2-phenylethyl)carbamate is sourced from PubChem (CID 46837725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).