[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium

C29H39F2N2O3+ — CID 78225180

IUPAC[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@H]1C[C@H](C2CC2)Oc2ccc(CC(C)(C)C)cc21
InChIInChI=1S/C29H38F2N2O3/c1-17(34)33-25(12-19-9-21(30)13-22(31)10-19)26(35)16-32-24-14-28(20-6-7-20)36-27-8-5-18(11-23(24)27)15-29(2,3)4/h5,8-11,13,20,24-26,28,32,35H,6-7,12,14-16H2,1-4H3,(H,33,34)/p+1/t24-,25-,26+,28+/m0/s1
InChIKeyIBLLHMQPQAMFLM-WDTRASESSA-O
MW501.64 g/mol
LogP3.83
Rot. Bonds9

About [(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium

[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium (PubChem CID 78225180) has the molecular formula C29H39F2N2O3+ and a molecular weight of 501.64 g/mol. Its IUPAC name is [(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium.

Molecular Properties

Compound Name[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium
PubChem CID78225180
Molecular FormulaC29H39F2N2O3+
Molecular Weight501.64 g/mol
Exact Mass501.29
IUPAC Name[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@H]1C[C@H](C2CC2)Oc2ccc(CC(C)(C)C)cc21
InChIInChI=1S/C29H38F2N2O3/c1-17(34)33-25(12-19-9-21(30)13-22(31)10-19)26(35)16-32-24-14-28(20-6-7-20)36-27-8-5-18(11-23(24)27)15-29(2,3)4/h5,8-11,13,20,24-26,28,32,35H,6-7,12,14-16H2,1-4H3,(H,33,34)/p+1/t24-,25-,26+,28+/m0/s1
InChIKeyIBLLHMQPQAMFLM-WDTRASESSA-O
XLogP3.83
TPSA75.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium?
The IUPAC name of [(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium (CID 78225180) is [(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium.
What is the SMILES notation for [(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium?
The canonical SMILES for [(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@H]1C[C@H](C2CC2)Oc2ccc(CC(C)(C)C)cc21.
What is the InChIKey of [(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium?
The InChIKey is IBLLHMQPQAMFLM-WDTRASESSA-O. The full InChI is InChI=1S/C29H38F2N2O3/c1-17(34)33-25(12-19-9-21(30)13-22(31)10-19)26(35)16-32-24-14-28(20-6-7-20)36-27-8-5-18(11-23(24)27)15-29(2,3)4/h5,8-11,13,20,24-26,28,32,35H,6-7,12,14-16H2,1-4H3,(H,33,34)/p+1/t24-,25-,26+,28+/m0/s1.
What are the key properties of [(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium?
[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium has a molecular weight of 501.64 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]azanium is sourced from PubChem (CID 78225180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).