[(4S)-4-[[3-(4-chloro-2-pyridinyl)benzoyl]amino]-4-(5-phenyl-1,3-oxazol-2-yl)butyl]carbamic acid

C26H23ClN4O4 — CID 170342319

IUPAC[(4S)-4-[[3-(4-chloro-2-pyridinyl)benzoyl]amino]-4-(5-phenyl-1,3-oxazol-2-yl)butyl]carbamic acid
SMILESO=C(O)NCCC[C@H](NC(=O)c1cccc(-c2cc(Cl)ccn2)c1)c1ncc(-c2ccccc2)o1
InChIInChI=1S/C26H23ClN4O4/c27-20-11-13-28-22(15-20)18-8-4-9-19(14-18)24(32)31-21(10-5-12-29-26(33)34)25-30-16-23(35-25)17-6-2-1-3-7-17/h1-4,6-9,11,13-16,21,29H,5,10,12H2,(H,31,32)(H,33,34)/t21-/m0/s1
InChIKeyKZXKZMWOOZBYTC-NRFANRHFSA-N
MW490.95 g/mol
LogP5.58
Rot. Bonds9

About [(4S)-4-[[3-(4-chloro-2-pyridinyl)benzoyl]amino]-4-(5-phenyl-1,3-oxazol-2-yl)butyl]carbamic acid

[(4S)-4-[[3-(4-chloro-2-pyridinyl)benzoyl]amino]-4-(5-phenyl-1,3-oxazol-2-yl)butyl]carbamic acid (PubChem CID 170342319) has the molecular formula C26H23ClN4O4 and a molecular weight of 490.95 g/mol. Its IUPAC name is [(4S)-4-[[3-(4-chloro-2-pyridinyl)benzoyl]amino]-4-(5-phenyl-1,3-oxazol-2-yl)butyl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-[[3-(4-chloro-2-pyridinyl)benzoyl]amino]-4-(5-phenyl-1,3-oxazol-2-yl)butyl]carbamic acid
PubChem CID170342319
Molecular FormulaC26H23ClN4O4
Molecular Weight490.95 g/mol
Exact Mass490.14
IUPAC Name[(4S)-4-[[3-(4-chloro-2-pyridinyl)benzoyl]amino]-4-(5-phenyl-1,3-oxazol-2-yl)butyl]carbamic acid
SMILESO=C(O)NCCC[C@H](NC(=O)c1cccc(-c2cc(Cl)ccn2)c1)c1ncc(-c2ccccc2)o1
InChIInChI=1S/C26H23ClN4O4/c27-20-11-13-28-22(15-20)18-8-4-9-19(14-18)24(32)31-21(10-5-12-29-26(33)34)25-30-16-23(35-25)17-6-2-1-3-7-17/h1-4,6-9,11,13-16,21,29H,5,10,12H2,(H,31,32)(H,33,34)/t21-/m0/s1
InChIKeyKZXKZMWOOZBYTC-NRFANRHFSA-N
XLogP5.58
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.95
LogP ≤ 55.58
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 [(4S)-4-[[3-(4-chloro-2-pyridinyl)benzoyl]amino]-4-(5-phenyl-1,3-oxazol-2-yl)butyl]carbamic acid?
The IUPAC name of [(4S)-4-[[3-(4-chloro-2-pyridinyl)benzoyl]amino]-4-(5-phenyl-1,3-oxazol-2-yl)butyl]carbamic acid (CID 170342319) is [(4S)-4-[[3-(4-chloro-2-pyridinyl)benzoyl]amino]-4-(5-phenyl-1,3-oxazol-2-yl)butyl]carbamic acid.
What is the SMILES notation for [(4S)-4-[[3-(4-chloro-2-pyridinyl)benzoyl]amino]-4-(5-phenyl-1,3-oxazol-2-yl)butyl]carbamic acid?
The canonical SMILES for [(4S)-4-[[3-(4-chloro-2-pyridinyl)benzoyl]amino]-4-(5-phenyl-1,3-oxazol-2-yl)butyl]carbamic acid is O=C(O)NCCC[C@H](NC(=O)c1cccc(-c2cc(Cl)ccn2)c1)c1ncc(-c2ccccc2)o1.
What is the InChIKey of [(4S)-4-[[3-(4-chloro-2-pyridinyl)benzoyl]amino]-4-(5-phenyl-1,3-oxazol-2-yl)butyl]carbamic acid?
The InChIKey is KZXKZMWOOZBYTC-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23ClN4O4/c27-20-11-13-28-22(15-20)18-8-4-9-19(14-18)24(32)31-21(10-5-12-29-26(33)34)25-30-16-23(35-25)17-6-2-1-3-7-17/h1-4,6-9,11,13-16,21,29H,5,10,12H2,(H,31,32)(H,33,34)/t21-/m0/s1.
What are the key properties of [(4S)-4-[[3-(4-chloro-2-pyridinyl)benzoyl]amino]-4-(5-phenyl-1,3-oxazol-2-yl)butyl]carbamic acid?
[(4S)-4-[[3-(4-chloro-2-pyridinyl)benzoyl]amino]-4-(5-phenyl-1,3-oxazol-2-yl)butyl]carbamic acid has a molecular weight of 490.95 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[[3-(4-chloro-2-pyridinyl)benzoyl]amino]-4-(5-phenyl-1,3-oxazol-2-yl)butyl]carbamic acid is sourced from PubChem (CID 170342319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).