(2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide

C31H33FN4O5 — CID 68619801

IUPAC(2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
SMILESCOCCOc1ccc([C@H]2NC(=O)N([C@H](C(=O)Nc3ccc(N4CCC4)cc3F)[C@@H](C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C31H33FN4O5/c1-20(21-7-4-3-5-8-21)28(29(37)33-26-14-11-23(19-25(26)32)35-15-6-16-35)36-30(38)27(34-31(36)39)22-9-12-24(13-10-22)41-18-17-40-2/h3-5,7-14,19-20,27-28H,6,15-18H2,1-2H3,(H,33,37)(H,34,39)/t20-,27+,28-/m0/s1
InChIKeyHFOCSIHWHRZCPY-UASRBLEQSA-N
MW560.63 g/mol
LogP4.46
Rot. Bonds11

About (2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide

(2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide (PubChem CID 68619801) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is (2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide.

Molecular Properties

Compound Name(2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
PubChem CID68619801
Molecular FormulaC31H33FN4O5
Molecular Weight560.63 g/mol
Exact Mass560.24
IUPAC Name(2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
SMILESCOCCOc1ccc([C@H]2NC(=O)N([C@H](C(=O)Nc3ccc(N4CCC4)cc3F)[C@@H](C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C31H33FN4O5/c1-20(21-7-4-3-5-8-21)28(29(37)33-26-14-11-23(19-25(26)32)35-15-6-16-35)36-30(38)27(34-31(36)39)22-9-12-24(13-10-22)41-18-17-40-2/h3-5,7-14,19-20,27-28H,6,15-18H2,1-2H3,(H,33,37)(H,34,39)/t20-,27+,28-/m0/s1
InChIKeyHFOCSIHWHRZCPY-UASRBLEQSA-N
XLogP4.46
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
The IUPAC name of (2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide (CID 68619801) is (2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide.
What is the SMILES notation for (2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
The canonical SMILES for (2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide is COCCOc1ccc([C@H]2NC(=O)N([C@H](C(=O)Nc3ccc(N4CCC4)cc3F)[C@@H](C)c3ccccc3)C2=O)cc1.
What is the InChIKey of (2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
The InChIKey is HFOCSIHWHRZCPY-UASRBLEQSA-N. The full InChI is InChI=1S/C31H33FN4O5/c1-20(21-7-4-3-5-8-21)28(29(37)33-26-14-11-23(19-25(26)32)35-15-6-16-35)36-30(38)27(34-31(36)39)22-9-12-24(13-10-22)41-18-17-40-2/h3-5,7-14,19-20,27-28H,6,15-18H2,1-2H3,(H,33,37)(H,34,39)/t20-,27+,28-/m0/s1.
What are the key properties of (2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
(2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide has a molecular weight of 560.63 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide is sourced from PubChem (CID 68619801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).