(4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate

C30H41FN6O4S — CID 67403529

IUPAC(4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate
SMILESCC(C)(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@H](F)CN)C(=O)ON1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C30H41FN6O4S/c1-30(2,3)27(37(21-25(31)19-32)29(38)41-35-15-17-36(18-16-35)42(4,39)40)28-33-26(24-13-9-6-10-14-24)22-34(28)20-23-11-7-5-8-12-23/h5-14,22,25,27H,15-21,32H2,1-4H3/t25-,27+/m1/s1
InChIKeyXOUOQVVASWAUTJ-VPUSJEBWSA-N
MW600.76 g/mol
LogP3.91
Rot. Bonds10

About (4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate

(4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate (PubChem CID 67403529) has the molecular formula C30H41FN6O4S and a molecular weight of 600.76 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate
PubChem CID67403529
Molecular FormulaC30H41FN6O4S
Molecular Weight600.76 g/mol
Exact Mass600.29
IUPAC Name(4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate
SMILESCC(C)(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@H](F)CN)C(=O)ON1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C30H41FN6O4S/c1-30(2,3)27(37(21-25(31)19-32)29(38)41-35-15-17-36(18-16-35)42(4,39)40)28-33-26(24-13-9-6-10-14-24)22-34(28)20-23-11-7-5-8-12-23/h5-14,22,25,27H,15-21,32H2,1-4H3/t25-,27+/m1/s1
InChIKeyXOUOQVVASWAUTJ-VPUSJEBWSA-N
XLogP3.91
TPSA114.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.76
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate (CID 67403529) is (4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate is CC(C)(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@H](F)CN)C(=O)ON1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate?
The InChIKey is XOUOQVVASWAUTJ-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H41FN6O4S/c1-30(2,3)27(37(21-25(31)19-32)29(38)41-35-15-17-36(18-16-35)42(4,39)40)28-33-26(24-13-9-6-10-14-24)22-34(28)20-23-11-7-5-8-12-23/h5-14,22,25,27H,15-21,32H2,1-4H3/t25-,27+/m1/s1.
What are the key properties of (4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate?
(4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate has a molecular weight of 600.76 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 67403529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).