tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate

C42H60N6O13S2 — CID 160683665

IUPACtert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate
SMILESCOC(=O)c1cc(N)c(N2CCN(C(=O)OC(C)(C)C)[C@H](C(C)C)C2=O)cc1S(C)(=O)=O.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(C(=O)OC(C)(C)C)[C@@H]3C(C)C
InChIInChI=1S/C21H31N3O7S.C21H29N3O6S/c1-12(2)17-18(25)23(8-9-24(17)20(27)31-21(3,4)5)15-11-16(32(7,28)29)13(10-14(15)22)19(26)30-6;1-12(2)17-18-22-14-10-13(19(25)29-6)16(31(7,27)28)11-15(14)23(18)8-9-24(17)20(26)30-21(3,4)5/h10-12,17H,8-9,22H2,1-7H3;10-12,17H,8-9H2,1-7H3/t2*17-/m11/s1
InChIKeyROLZPLOLOAGHRC-NDMDWDKOSA-N
MW921.10 g/mol
LogP5.24
Rot. Bonds7

About tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate

tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate (PubChem CID 160683665) has the molecular formula C42H60N6O13S2 and a molecular weight of 921.10 g/mol. Its IUPAC name is tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate
PubChem CID160683665
Molecular FormulaC42H60N6O13S2
Molecular Weight921.10 g/mol
Exact Mass920.37
IUPAC Nametert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate
SMILESCOC(=O)c1cc(N)c(N2CCN(C(=O)OC(C)(C)C)[C@H](C(C)C)C2=O)cc1S(C)(=O)=O.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(C(=O)OC(C)(C)C)[C@@H]3C(C)C
InChIInChI=1S/C21H31N3O7S.C21H29N3O6S/c1-12(2)17-18(25)23(8-9-24(17)20(27)31-21(3,4)5)15-11-16(32(7,28)29)13(10-14(15)22)19(26)30-6;1-12(2)17-18-22-14-10-13(19(25)29-6)16(31(7,27)28)11-15(14)23(18)8-9-24(17)20(26)30-21(3,4)5/h10-12,17H,8-9,22H2,1-7H3;10-12,17H,8-9H2,1-7H3/t2*17-/m11/s1
InChIKeyROLZPLOLOAGHRC-NDMDWDKOSA-N
XLogP5.24
TPSA244.11 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.10
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate?
The IUPAC name of tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate (CID 160683665) is tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate?
The canonical SMILES for tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate is COC(=O)c1cc(N)c(N2CCN(C(=O)OC(C)(C)C)[C@H](C(C)C)C2=O)cc1S(C)(=O)=O.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(C(=O)OC(C)(C)C)[C@@H]3C(C)C.
What is the InChIKey of tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate?
The InChIKey is ROLZPLOLOAGHRC-NDMDWDKOSA-N. The full InChI is InChI=1S/C21H31N3O7S.C21H29N3O6S/c1-12(2)17-18(25)23(8-9-24(17)20(27)31-21(3,4)5)15-11-16(32(7,28)29)13(10-14(15)22)19(26)30-6;1-12(2)17-18-22-14-10-13(19(25)29-6)16(31(7,27)28)11-15(14)23(18)8-9-24(17)20(26)30-21(3,4)5/h10-12,17H,8-9,22H2,1-7H3;10-12,17H,8-9H2,1-7H3/t2*17-/m11/s1.
What are the key properties of tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate?
tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate has a molecular weight of 921.10 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate is sourced from PubChem (CID 160683665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).