[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide

C30H40FN3O6 — CID 144875177

IUPAC[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide
SMILESCC(=O)c1ccc2c(c1)C[C@@H](OC(=O)C(NC(=O)C(N)C(C)C)C(C)C)C(C)(C)O2.NC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H34N2O5.C7H6FNO/c1-12(2)19(24)21(27)25-20(13(3)4)22(28)29-18-11-16-10-15(14(5)26)8-9-17(16)30-23(18,6)7;8-6-3-1-5(2-4-6)7(9)10/h8-10,12-13,18-20H,11,24H2,1-7H3,(H,25,27);1-4H,(H2,9,10)/t18-,19?,20?;/m1./s1
InChIKeyJVFLFIQDHRBRCK-ZMKHZIFUSA-N
MW557.66 g/mol
LogP3.56
Rot. Bonds8

About [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide

[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide (PubChem CID 144875177) has the molecular formula C30H40FN3O6 and a molecular weight of 557.66 g/mol. Its IUPAC name is [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide.

Molecular Properties

Compound Name[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide
PubChem CID144875177
Molecular FormulaC30H40FN3O6
Molecular Weight557.66 g/mol
Exact Mass557.29
IUPAC Name[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide
SMILESCC(=O)c1ccc2c(c1)C[C@@H](OC(=O)C(NC(=O)C(N)C(C)C)C(C)C)C(C)(C)O2.NC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H34N2O5.C7H6FNO/c1-12(2)19(24)21(27)25-20(13(3)4)22(28)29-18-11-16-10-15(14(5)26)8-9-17(16)30-23(18,6)7;8-6-3-1-5(2-4-6)7(9)10/h8-10,12-13,18-20H,11,24H2,1-7H3,(H,25,27);1-4H,(H2,9,10)/t18-,19?,20?;/m1./s1
InChIKeyJVFLFIQDHRBRCK-ZMKHZIFUSA-N
XLogP3.56
TPSA150.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide?
The IUPAC name of [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide (CID 144875177) is [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide.
What is the SMILES notation for [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide?
The canonical SMILES for [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide is CC(=O)c1ccc2c(c1)C[C@@H](OC(=O)C(NC(=O)C(N)C(C)C)C(C)C)C(C)(C)O2.NC(=O)c1ccc(F)cc1.
What is the InChIKey of [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide?
The InChIKey is JVFLFIQDHRBRCK-ZMKHZIFUSA-N. The full InChI is InChI=1S/C23H34N2O5.C7H6FNO/c1-12(2)19(24)21(27)25-20(13(3)4)22(28)29-18-11-16-10-15(14(5)26)8-9-17(16)30-23(18,6)7;8-6-3-1-5(2-4-6)7(9)10/h8-10,12-13,18-20H,11,24H2,1-7H3,(H,25,27);1-4H,(H2,9,10)/t18-,19?,20?;/m1./s1.
What are the key properties of [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide?
[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide has a molecular weight of 557.66 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide is sourced from PubChem (CID 144875177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).