(2S)-2-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide

C29H33FN4O4 — CID 11203189

IUPAC(2S)-2-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C29H33FN4O4/c30-23-7-11-25(12-8-23)38-26-13-9-24(10-14-26)32-29(36)33-27(21-22-5-2-1-3-6-22)28(35)31-15-4-16-34-17-19-37-20-18-34/h1-3,5-14,27H,4,15-21H2,(H,31,35)(H2,32,33,36)/t27-/m0/s1
InChIKeySILRXFHWSPZKLR-MHZLTWQESA-N
MW520.61 g/mol
LogP4.19
Rot. Bonds11

About (2S)-2-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide

(2S)-2-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide (PubChem CID 11203189) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is (2S)-2-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
PubChem CID11203189
Molecular FormulaC29H33FN4O4
Molecular Weight520.61 g/mol
Exact Mass520.25
IUPAC Name(2S)-2-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C29H33FN4O4/c30-23-7-11-25(12-8-23)38-26-13-9-24(10-14-26)32-29(36)33-27(21-22-5-2-1-3-6-22)28(35)31-15-4-16-34-17-19-37-20-18-34/h1-3,5-14,27H,4,15-21H2,(H,31,35)(H2,32,33,36)/t27-/m0/s1
InChIKeySILRXFHWSPZKLR-MHZLTWQESA-N
XLogP4.19
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide (CID 11203189) is (2S)-2-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide is O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1.
What is the InChIKey of (2S)-2-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide?
The InChIKey is SILRXFHWSPZKLR-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33FN4O4/c30-23-7-11-25(12-8-23)38-26-13-9-24(10-14-26)32-29(36)33-27(21-22-5-2-1-3-6-22)28(35)31-15-4-16-34-17-19-37-20-18-34/h1-3,5-14,27H,4,15-21H2,(H,31,35)(H2,32,33,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide?
(2S)-2-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide has a molecular weight of 520.61 g/mol, XLogP of 4.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 11203189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).