1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea

C30H40N4O5S — CID 176900401

IUPAC1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea
SMILESCc1ccc(S(=O)(=O)Nc2c(NC3CCC(NC(=O)NC45CC6C[C@@](C)(C4)C[C@@](C)(C6)C5)CC3)c(=O)c2=O)cc1
InChIInChI=1S/C30H40N4O5S/c1-18-4-10-22(11-5-18)40(38,39)34-24-23(25(35)26(24)36)31-20-6-8-21(9-7-20)32-27(37)33-30-14-19-12-28(2,16-30)15-29(3,13-19)17-30/h4-5,10-11,19-21,31,34H,6-9,12-17H2,1-3H3,(H2,32,33,37)/t19?,20?,21?,28-,29-,30?/m1/s1
InChIKeyPFVLJNUUHKTZNF-YLDUBPNYSA-N
MW568.74 g/mol
LogP4.16
Rot. Bonds7

About 1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea

1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea (PubChem CID 176900401) has the molecular formula C30H40N4O5S and a molecular weight of 568.74 g/mol. Its IUPAC name is 1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea.

Molecular Properties

Compound Name1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea
PubChem CID176900401
Molecular FormulaC30H40N4O5S
Molecular Weight568.74 g/mol
Exact Mass568.27
IUPAC Name1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea
SMILESCc1ccc(S(=O)(=O)Nc2c(NC3CCC(NC(=O)NC45CC6C[C@@](C)(C4)C[C@@](C)(C6)C5)CC3)c(=O)c2=O)cc1
InChIInChI=1S/C30H40N4O5S/c1-18-4-10-22(11-5-18)40(38,39)34-24-23(25(35)26(24)36)31-20-6-8-21(9-7-20)32-27(37)33-30-14-19-12-28(2,16-30)15-29(3,13-19)17-30/h4-5,10-11,19-21,31,34H,6-9,12-17H2,1-3H3,(H2,32,33,37)/t19?,20?,21?,28-,29-,30?/m1/s1
InChIKeyPFVLJNUUHKTZNF-YLDUBPNYSA-N
XLogP4.16
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.74
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea?
The IUPAC name of 1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea (CID 176900401) is 1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea.
What is the SMILES notation for 1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea?
The canonical SMILES for 1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea is Cc1ccc(S(=O)(=O)Nc2c(NC3CCC(NC(=O)NC45CC6C[C@@](C)(C4)C[C@@](C)(C6)C5)CC3)c(=O)c2=O)cc1.
What is the InChIKey of 1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea?
The InChIKey is PFVLJNUUHKTZNF-YLDUBPNYSA-N. The full InChI is InChI=1S/C30H40N4O5S/c1-18-4-10-22(11-5-18)40(38,39)34-24-23(25(35)26(24)36)31-20-6-8-21(9-7-20)32-27(37)33-30-14-19-12-28(2,16-30)15-29(3,13-19)17-30/h4-5,10-11,19-21,31,34H,6-9,12-17H2,1-3H3,(H2,32,33,37)/t19?,20?,21?,28-,29-,30?/m1/s1.
What are the key properties of 1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea?
1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea has a molecular weight of 568.74 g/mol, XLogP of 4.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3,5-dimethyl-1-adamantyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 176900401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).