[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[[ethyl(methyl)amino]-sulfanylmethyl]phenyl]ethyl] N-cyclopropylcarbamate;2,2-dimethylpropane

C35H48ClF2N7O3S — CID 142558878

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[[ethyl(methyl)amino]-sulfanylmethyl]phenyl]ethyl] N-cyclopropylcarbamate;2,2-dimethylpropane

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[[ethyl(methyl)amino]-sulfanylmethyl]phenyl]ethyl] N-cyclopropylcarbamate;2,2-dimethylpropane (PubChem CID 142558878) has the molecular formula C35H48ClF2N7O3S and a molecular weight of 720.33 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[[ethyl(methyl)amino]-sulfanylmethyl]phenyl]ethyl] N-cyclopropylcarbamate;2,2-dimethylpropane.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[[ethyl(methyl)amino]-sulfanylmethyl]phenyl]ethyl] N-cyclopropylcarbamate;2,2-dimethylpropane
• PubChem CID: 142558878
• Molecular Formula: C35H48ClF2N7O3S
• Molecular Weight: 720.33 g/mol
• Exact Mass: 719.32
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[[ethyl(methyl)amino]-sulfanylmethyl]phenyl]ethyl] N-cyclopropylcarbamate;2,2-dimethylpropane
• SMILES: CC(C)(C)C.CCN(C)C(S)c1cc([C@@H](COC(=O)NC2CC2)N2C(=O)[C@@H](c3ccc(C4=CN(C(F)F)N(C)C4)cc3)N=C2N)ccc1Cl
• InChI: InChI=1S/C30H36ClF2N7O3S.C5H12/c1-4-37(2)27(44)22-13-19(9-12-23(22)31)24(16-43-30(42)35-21-10-11-21)40-26(41)25(36-29(40)34)18-7-5-17(6-8-18)20-14-38(3)39(15-20)28(32)33;1-5(2,3)4/h5-9,12-13,15,21,24-25,27-28,44H,4,10-11,14,16H2,1-3H3,(H2,34,36)(H,35,42);1-4H3/t24-,25-,27?;/m1./s1
• InChIKey: OGFCVTYZHCRONY-KNSAYQEHSA-N
• XLogP: 6.83
• TPSA: 106.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.33
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[[ethyl(methyl)amino]-sulfanylmethyl]phenyl]ethyl] N-cyclopropylcarbamate;2,2-dimethylpropane?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[[ethyl(methyl)amino]-sulfanylmethyl]phenyl]ethyl] N-cyclopropylcarbamate;2,2-dimethylpropane (CID 142558878) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[[ethyl(methyl)amino]-sulfanylmethyl]phenyl]ethyl] N-cyclopropylcarbamate;2,2-dimethylpropane.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[[ethyl(methyl)amino]-sulfanylmethyl]phenyl]ethyl] N-cyclopropylcarbamate;2,2-dimethylpropane?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[[ethyl(methyl)amino]-sulfanylmethyl]phenyl]ethyl] N-cyclopropylcarbamate;2,2-dimethylpropane is CC(C)(C)C.CCN(C)C(S)c1cc([C@@H](COC(=O)NC2CC2)N2C(=O)[C@@H](c3ccc(C4=CN(C(F)F)N(C)C4)cc3)N=C2N)ccc1Cl.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[[ethyl(methyl)amino]-sulfanylmethyl]phenyl]ethyl] N-cyclopropylcarbamate;2,2-dimethylpropane?

The InChIKey is OGFCVTYZHCRONY-KNSAYQEHSA-N. The full InChI is InChI=1S/C30H36ClF2N7O3S.C5H12/c1-4-37(2)27(44)22-13-19(9-12-23(22)31)24(16-43-30(42)35-21-10-11-21)40-26(41)25(36-29(40)34)18-7-5-17(6-8-18)20-14-38(3)39(15-20)28(32)33;1-5(2,3)4/h5-9,12-13,15,21,24-25,27-28,44H,4,10-11,14,16H2,1-3H3,(H2,34,36)(H,35,42);1-4H3/t24-,25-,27?;/m1./s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[[ethyl(methyl)amino]-sulfanylmethyl]phenyl]ethyl] N-cyclopropylcarbamate;2,2-dimethylpropane?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[[ethyl(methyl)amino]-sulfanylmethyl]phenyl]ethyl] N-cyclopropylcarbamate;2,2-dimethylpropane has a molecular weight of 720.33 g/mol, XLogP of 6.83, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[[ethyl(methyl)amino]-sulfanylmethyl]phenyl]ethyl] N-cyclopropylcarbamate;2,2-dimethylpropane is sourced from PubChem (CID 142558878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).