2-[(5S)-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-1-[(4-methoxyphenyl)methyl]pyrimidine-4,6-dione;4-methylbenzenesulfonic acid

C45H44N4O7S2 — CID 22797877

IUPAC2-[(5S)-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-1-[(4-methoxyphenyl)methyl]pyrimidine-4,6-dione;4-methylbenzenesulfonic acid
SMILESCOc1ccc(CN2C(=O)CC(=O)N=C2C2N3C(=O)C(NC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H]3SC2(C)C)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C38H36N4O4S.C7H8O3S/c1-37(2)33(34-39-30(43)23-31(44)41(34)24-25-19-21-29(46-3)22-20-25)42-35(45)32(36(42)47-37)40-38(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;1-6-2-4-7(5-3-6)11(8,9)10/h4-22,32-33,36,40H,23-24H2,1-3H3;2-5H,1H3,(H,8,9,10)/t32?,33?,36-;/m0./s1
InChIKeyNLOKVZNJAFAKBC-WTXUMZPZSA-N
MW817.00 g/mol
LogP6.61
Rot. Bonds10

About 2-[(5S)-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-1-[(4-methoxyphenyl)methyl]pyrimidine-4,6-dione;4-methylbenzenesulfonic acid

2-[(5S)-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-1-[(4-methoxyphenyl)methyl]pyrimidine-4,6-dione;4-methylbenzenesulfonic acid (PubChem CID 22797877) has the molecular formula C45H44N4O7S2 and a molecular weight of 817.00 g/mol. Its IUPAC name is 2-[(5S)-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-1-[(4-methoxyphenyl)methyl]pyrimidine-4,6-dione;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(5S)-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-1-[(4-methoxyphenyl)methyl]pyrimidine-4,6-dione;4-methylbenzenesulfonic acid
PubChem CID22797877
Molecular FormulaC45H44N4O7S2
Molecular Weight817.00 g/mol
Exact Mass816.27
IUPAC Name2-[(5S)-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-1-[(4-methoxyphenyl)methyl]pyrimidine-4,6-dione;4-methylbenzenesulfonic acid
SMILESCOc1ccc(CN2C(=O)CC(=O)N=C2C2N3C(=O)C(NC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H]3SC2(C)C)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C38H36N4O4S.C7H8O3S/c1-37(2)33(34-39-30(43)23-31(44)41(34)24-25-19-21-29(46-3)22-20-25)42-35(45)32(36(42)47-37)40-38(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;1-6-2-4-7(5-3-6)11(8,9)10/h4-22,32-33,36,40H,23-24H2,1-3H3;2-5H,1H3,(H,8,9,10)/t32?,33?,36-;/m0./s1
InChIKeyNLOKVZNJAFAKBC-WTXUMZPZSA-N
XLogP6.61
TPSA145.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.00
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-1-[(4-methoxyphenyl)methyl]pyrimidine-4,6-dione;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(5S)-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-1-[(4-methoxyphenyl)methyl]pyrimidine-4,6-dione;4-methylbenzenesulfonic acid (CID 22797877) is 2-[(5S)-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-1-[(4-methoxyphenyl)methyl]pyrimidine-4,6-dione;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(5S)-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-1-[(4-methoxyphenyl)methyl]pyrimidine-4,6-dione;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(5S)-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-1-[(4-methoxyphenyl)methyl]pyrimidine-4,6-dione;4-methylbenzenesulfonic acid is COc1ccc(CN2C(=O)CC(=O)N=C2C2N3C(=O)C(NC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H]3SC2(C)C)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-[(5S)-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-1-[(4-methoxyphenyl)methyl]pyrimidine-4,6-dione;4-methylbenzenesulfonic acid?
The InChIKey is NLOKVZNJAFAKBC-WTXUMZPZSA-N. The full InChI is InChI=1S/C38H36N4O4S.C7H8O3S/c1-37(2)33(34-39-30(43)23-31(44)41(34)24-25-19-21-29(46-3)22-20-25)42-35(45)32(36(42)47-37)40-38(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;1-6-2-4-7(5-3-6)11(8,9)10/h4-22,32-33,36,40H,23-24H2,1-3H3;2-5H,1H3,(H,8,9,10)/t32?,33?,36-;/m0./s1.
What are the key properties of 2-[(5S)-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-1-[(4-methoxyphenyl)methyl]pyrimidine-4,6-dione;4-methylbenzenesulfonic acid?
2-[(5S)-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-1-[(4-methoxyphenyl)methyl]pyrimidine-4,6-dione;4-methylbenzenesulfonic acid has a molecular weight of 817.00 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3,3-dimethyl-7-oxo-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-1-[(4-methoxyphenyl)methyl]pyrimidine-4,6-dione;4-methylbenzenesulfonic acid is sourced from PubChem (CID 22797877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).