2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-(1,3-oxazol-2-ylmethyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-iodo-2-oxoethyl]-2-methylpropanamide

C24H29FIN5O4 — CID 89282747

IUPAC2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-(1,3-oxazol-2-ylmethyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-iodo-2-oxoethyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](I)C(=O)N1CCCC2(C1)C(=O)N(Cc1ncco1)CC2c1ccc(F)cc1
InChIInChI=1S/C24H29FIN5O4/c1-23(2,27)21(33)29-19(26)20(32)30-10-3-8-24(14-30)17(15-4-6-16(25)7-5-15)12-31(22(24)34)13-18-28-9-11-35-18/h4-7,9,11,17,19H,3,8,10,12-14,27H2,1-2H3,(H,29,33)/t17?,19-,24?/m0/s1
InChIKeyVWRIIZUUGLLUHR-MZXKRHHESA-N
MW597.43 g/mol
LogP2.16
Rot. Bonds6

About 2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-(1,3-oxazol-2-ylmethyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-iodo-2-oxoethyl]-2-methylpropanamide

2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-(1,3-oxazol-2-ylmethyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-iodo-2-oxoethyl]-2-methylpropanamide (PubChem CID 89282747) has the molecular formula C24H29FIN5O4 and a molecular weight of 597.43 g/mol. Its IUPAC name is 2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-(1,3-oxazol-2-ylmethyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-iodo-2-oxoethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-(1,3-oxazol-2-ylmethyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-iodo-2-oxoethyl]-2-methylpropanamide
PubChem CID89282747
Molecular FormulaC24H29FIN5O4
Molecular Weight597.43 g/mol
Exact Mass597.12
IUPAC Name2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-(1,3-oxazol-2-ylmethyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-iodo-2-oxoethyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](I)C(=O)N1CCCC2(C1)C(=O)N(Cc1ncco1)CC2c1ccc(F)cc1
InChIInChI=1S/C24H29FIN5O4/c1-23(2,27)21(33)29-19(26)20(32)30-10-3-8-24(14-30)17(15-4-6-16(25)7-5-15)12-31(22(24)34)13-18-28-9-11-35-18/h4-7,9,11,17,19H,3,8,10,12-14,27H2,1-2H3,(H,29,33)/t17?,19-,24?/m0/s1
InChIKeyVWRIIZUUGLLUHR-MZXKRHHESA-N
XLogP2.16
TPSA121.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-(1,3-oxazol-2-ylmethyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-iodo-2-oxoethyl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-(1,3-oxazol-2-ylmethyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-iodo-2-oxoethyl]-2-methylpropanamide (CID 89282747) is 2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-(1,3-oxazol-2-ylmethyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-iodo-2-oxoethyl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-(1,3-oxazol-2-ylmethyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-iodo-2-oxoethyl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-(1,3-oxazol-2-ylmethyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-iodo-2-oxoethyl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](I)C(=O)N1CCCC2(C1)C(=O)N(Cc1ncco1)CC2c1ccc(F)cc1.
What is the InChIKey of 2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-(1,3-oxazol-2-ylmethyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-iodo-2-oxoethyl]-2-methylpropanamide?
The InChIKey is VWRIIZUUGLLUHR-MZXKRHHESA-N. The full InChI is InChI=1S/C24H29FIN5O4/c1-23(2,27)21(33)29-19(26)20(32)30-10-3-8-24(14-30)17(15-4-6-16(25)7-5-15)12-31(22(24)34)13-18-28-9-11-35-18/h4-7,9,11,17,19H,3,8,10,12-14,27H2,1-2H3,(H,29,33)/t17?,19-,24?/m0/s1.
What are the key properties of 2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-(1,3-oxazol-2-ylmethyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-iodo-2-oxoethyl]-2-methylpropanamide?
2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-(1,3-oxazol-2-ylmethyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-iodo-2-oxoethyl]-2-methylpropanamide has a molecular weight of 597.43 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-(1,3-oxazol-2-ylmethyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-iodo-2-oxoethyl]-2-methylpropanamide is sourced from PubChem (CID 89282747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).