tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate

C35H46N6O5S — CID 178151052

IUPACtert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc(NC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C3CC3)cn2)c(S(C)(=O)=O)cc1C(=O)Nc1ncccc1C
InChIInChI=1S/C35H46N6O5S/c1-22-9-8-14-36-32(22)39-33(42)27-18-31(47(7,44)45)29(17-23(27)2)38-30(28-13-12-26(19-37-28)25-10-11-25)21-40-15-16-41(24(3)20-40)34(43)46-35(4,5)6/h8-9,12-14,17-19,24-25,30,38H,10-11,15-16,20-21H2,1-7H3,(H,36,39,42)/t24-,30?/m1/s1
InChIKeyAONOMCYNXPHMPO-DDAUYOFQSA-N
MW662.86 g/mol
LogP5.72
Rot. Bonds9

About tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178151052) has the molecular formula C35H46N6O5S and a molecular weight of 662.86 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID178151052
Molecular FormulaC35H46N6O5S
Molecular Weight662.86 g/mol
Exact Mass662.33
IUPAC Nametert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc(NC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C3CC3)cn2)c(S(C)(=O)=O)cc1C(=O)Nc1ncccc1C
InChIInChI=1S/C35H46N6O5S/c1-22-9-8-14-36-32(22)39-33(42)27-18-31(47(7,44)45)29(17-23(27)2)38-30(28-13-12-26(19-37-28)25-10-11-25)21-40-15-16-41(24(3)20-40)34(43)46-35(4,5)6/h8-9,12-14,17-19,24-25,30,38H,10-11,15-16,20-21H2,1-7H3,(H,36,39,42)/t24-,30?/m1/s1
InChIKeyAONOMCYNXPHMPO-DDAUYOFQSA-N
XLogP5.72
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.86
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate (CID 178151052) is tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate is Cc1cc(NC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C3CC3)cn2)c(S(C)(=O)=O)cc1C(=O)Nc1ncccc1C.
What is the InChIKey of tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is AONOMCYNXPHMPO-DDAUYOFQSA-N. The full InChI is InChI=1S/C35H46N6O5S/c1-22-9-8-14-36-32(22)39-33(42)27-18-31(47(7,44)45)29(17-23(27)2)38-30(28-13-12-26(19-37-28)25-10-11-25)21-40-15-16-41(24(3)20-40)34(43)46-35(4,5)6/h8-9,12-14,17-19,24-25,30,38H,10-11,15-16,20-21H2,1-7H3,(H,36,39,42)/t24-,30?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 662.86 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178151052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).