4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

C52H72N6O7S2 — CID 87319319

IUPAC4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCSc1nc(NC2CCC(C(=O)OC34CC5CC(C3)C(NC(=O)c3ccc(NC6CCC(C(=O)O)CC6)nc3SCCC)C(C5)C4)CC2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C52H72N6O7S2/c1-3-17-66-47-39(45(59)57-43-33-19-29-20-34(43)26-51(64,23-29)25-33)13-16-42(56-47)54-38-11-7-32(8-12-38)50(63)65-52-24-30-21-35(27-52)44(36(22-30)28-52)58-46(60)40-14-15-41(55-48(40)67-18-4-2)53-37-9-5-31(6-10-37)49(61)62/h13-16,29-38,43-44,64H,3-12,17-28H2,1-2H3,(H,53,55)(H,54,56)(H,57,59)(H,58,60)(H,61,62)
InChIKeyLZLSJMIRJISKMQ-UHFFFAOYSA-N
MW957.32 g/mol
LogP9.10
Rot. Bonds17

About 4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 87319319) has the molecular formula C52H72N6O7S2 and a molecular weight of 957.32 g/mol. Its IUPAC name is 4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
PubChem CID87319319
Molecular FormulaC52H72N6O7S2
Molecular Weight957.32 g/mol
Exact Mass956.49
IUPAC Name4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCSc1nc(NC2CCC(C(=O)OC34CC5CC(C3)C(NC(=O)c3ccc(NC6CCC(C(=O)O)CC6)nc3SCCC)C(C5)C4)CC2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C52H72N6O7S2/c1-3-17-66-47-39(45(59)57-43-33-19-29-20-34(43)26-51(64,23-29)25-33)13-16-42(56-47)54-38-11-7-32(8-12-38)50(63)65-52-24-30-21-35(27-52)44(36(22-30)28-52)58-46(60)40-14-15-41(55-48(40)67-18-4-2)53-37-9-5-31(6-10-37)49(61)62/h13-16,29-38,43-44,64H,3-12,17-28H2,1-2H3,(H,53,55)(H,54,56)(H,57,59)(H,58,60)(H,61,62)
InChIKeyLZLSJMIRJISKMQ-UHFFFAOYSA-N
XLogP9.10
TPSA191.87 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500957.32
LogP ≤ 59.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (CID 87319319) is 4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is CCCSc1nc(NC2CCC(C(=O)OC34CC5CC(C3)C(NC(=O)c3ccc(NC6CCC(C(=O)O)CC6)nc3SCCC)C(C5)C4)CC2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is LZLSJMIRJISKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N6O7S2/c1-3-17-66-47-39(45(59)57-43-33-19-29-20-34(43)26-51(64,23-29)25-33)13-16-42(56-47)54-38-11-7-32(8-12-38)50(63)65-52-24-30-21-35(27-52)44(36(22-30)28-52)58-46(60)40-14-15-41(55-48(40)67-18-4-2)53-37-9-5-31(6-10-37)49(61)62/h13-16,29-38,43-44,64H,3-12,17-28H2,1-2H3,(H,53,55)(H,54,56)(H,57,59)(H,58,60)(H,61,62).
What are the key properties of 4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 957.32 g/mol, XLogP of 9.10, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87319319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).