N-[[4-(aminomethyl)-3-fluorophenyl]methylcarbamoyl]-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-phenylethyl)propanamide

C28H31FN4O4 — CID 71185652

IUPACN-[[4-(aminomethyl)-3-fluorophenyl]methylcarbamoyl]-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-phenylethyl)propanamide
SMILESNCc1ccc(CNC(=O)N(CCc2ccccc2)C(=O)CCc2ccc(OCC(N)=O)cc2)cc1F
InChIInChI=1S/C28H31FN4O4/c29-25-16-22(6-10-23(25)17-30)18-32-28(36)33(15-14-20-4-2-1-3-5-20)27(35)13-9-21-7-11-24(12-8-21)37-19-26(31)34/h1-8,10-12,16H,9,13-15,17-19,30H2,(H2,31,34)(H,32,36)
InChIKeyGQDWWUMMUWFIAT-UHFFFAOYSA-N
MW506.58 g/mol
LogP3.06
Rot. Bonds12

About N-[[4-(aminomethyl)-3-fluorophenyl]methylcarbamoyl]-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-phenylethyl)propanamide

N-[[4-(aminomethyl)-3-fluorophenyl]methylcarbamoyl]-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-phenylethyl)propanamide (PubChem CID 71185652) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-3-fluorophenyl]methylcarbamoyl]-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-3-fluorophenyl]methylcarbamoyl]-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-phenylethyl)propanamide
PubChem CID71185652
Molecular FormulaC28H31FN4O4
Molecular Weight506.58 g/mol
Exact Mass506.23
IUPAC NameN-[[4-(aminomethyl)-3-fluorophenyl]methylcarbamoyl]-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-phenylethyl)propanamide
SMILESNCc1ccc(CNC(=O)N(CCc2ccccc2)C(=O)CCc2ccc(OCC(N)=O)cc2)cc1F
InChIInChI=1S/C28H31FN4O4/c29-25-16-22(6-10-23(25)17-30)18-32-28(36)33(15-14-20-4-2-1-3-5-20)27(35)13-9-21-7-11-24(12-8-21)37-19-26(31)34/h1-8,10-12,16H,9,13-15,17-19,30H2,(H2,31,34)(H,32,36)
InChIKeyGQDWWUMMUWFIAT-UHFFFAOYSA-N
XLogP3.06
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-3-fluorophenyl]methylcarbamoyl]-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of N-[[4-(aminomethyl)-3-fluorophenyl]methylcarbamoyl]-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-phenylethyl)propanamide (CID 71185652) is N-[[4-(aminomethyl)-3-fluorophenyl]methylcarbamoyl]-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for N-[[4-(aminomethyl)-3-fluorophenyl]methylcarbamoyl]-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for N-[[4-(aminomethyl)-3-fluorophenyl]methylcarbamoyl]-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-phenylethyl)propanamide is NCc1ccc(CNC(=O)N(CCc2ccccc2)C(=O)CCc2ccc(OCC(N)=O)cc2)cc1F.
What is the InChIKey of N-[[4-(aminomethyl)-3-fluorophenyl]methylcarbamoyl]-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-phenylethyl)propanamide?
The InChIKey is GQDWWUMMUWFIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c29-25-16-22(6-10-23(25)17-30)18-32-28(36)33(15-14-20-4-2-1-3-5-20)27(35)13-9-21-7-11-24(12-8-21)37-19-26(31)34/h1-8,10-12,16H,9,13-15,17-19,30H2,(H2,31,34)(H,32,36).
What are the key properties of N-[[4-(aminomethyl)-3-fluorophenyl]methylcarbamoyl]-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-phenylethyl)propanamide?
N-[[4-(aminomethyl)-3-fluorophenyl]methylcarbamoyl]-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-phenylethyl)propanamide has a molecular weight of 506.58 g/mol, XLogP of 3.06, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-3-fluorophenyl]methylcarbamoyl]-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 71185652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).