2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid

C51H68N6O7S2 — CID 91443118

IUPAC2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid
SMILESCCCSc1nc(N2CCC(CC(=O)O)CC2)ccc1C(=O)NC1C2CC3CC1CC(OC(=O)C1[C@H]4CN(c5ccc(C(=O)NC6C7CC8CC6CC(O)(C8)C7)c(SCCC)n5)C[C@@H]14)(C3)C2
InChIInChI=1S/C51H68N6O7S2/c1-3-13-65-47-35(5-7-39(52-47)56-11-9-28(10-12-56)19-41(58)59)46(61)55-44-33-17-30-18-34(44)25-51(21-30,24-33)64-49(62)42-37-26-57(27-38(37)42)40-8-6-36(48(53-40)66-14-4-2)45(60)54-43-31-15-29-16-32(43)23-50(63,20-29)22-31/h5-8,28-34,37-38,42-44,63H,3-4,9-27H2,1-2H3,(H,54,60)(H,55,61)(H,58,59)/t29?,30?,31?,32?,33?,34?,37-,38+,42?,43?,44?,50?,51?
InChIKeyOPQARWKGARODRU-GSCZYXFVSA-N
MW941.27 g/mol
LogP7.44
Rot. Bonds16

About 2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid

2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid (PubChem CID 91443118) has the molecular formula C51H68N6O7S2 and a molecular weight of 941.27 g/mol. Its IUPAC name is 2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid
PubChem CID91443118
Molecular FormulaC51H68N6O7S2
Molecular Weight941.27 g/mol
Exact Mass940.46
IUPAC Name2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid
SMILESCCCSc1nc(N2CCC(CC(=O)O)CC2)ccc1C(=O)NC1C2CC3CC1CC(OC(=O)C1[C@H]4CN(c5ccc(C(=O)NC6C7CC8CC6CC(O)(C8)C7)c(SCCC)n5)C[C@@H]14)(C3)C2
InChIInChI=1S/C51H68N6O7S2/c1-3-13-65-47-35(5-7-39(52-47)56-11-9-28(10-12-56)19-41(58)59)46(61)55-44-33-17-30-18-34(44)25-51(21-30,24-33)64-49(62)42-37-26-57(27-38(37)42)40-8-6-36(48(53-40)66-14-4-2)45(60)54-43-31-15-29-16-32(43)23-50(63,20-29)22-31/h5-8,28-34,37-38,42-44,63H,3-4,9-27H2,1-2H3,(H,54,60)(H,55,61)(H,58,59)/t29?,30?,31?,32?,33?,34?,37-,38+,42?,43?,44?,50?,51?
InChIKeyOPQARWKGARODRU-GSCZYXFVSA-N
XLogP7.44
TPSA174.29 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.27
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid (CID 91443118) is 2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid is CCCSc1nc(N2CCC(CC(=O)O)CC2)ccc1C(=O)NC1C2CC3CC1CC(OC(=O)C1[C@H]4CN(c5ccc(C(=O)NC6C7CC8CC6CC(O)(C8)C7)c(SCCC)n5)C[C@@H]14)(C3)C2.
What is the InChIKey of 2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid?
The InChIKey is OPQARWKGARODRU-GSCZYXFVSA-N. The full InChI is InChI=1S/C51H68N6O7S2/c1-3-13-65-47-35(5-7-39(52-47)56-11-9-28(10-12-56)19-41(58)59)46(61)55-44-33-17-30-18-34(44)25-51(21-30,24-33)64-49(62)42-37-26-57(27-38(37)42)40-8-6-36(48(53-40)66-14-4-2)45(60)54-43-31-15-29-16-32(43)23-50(63,20-29)22-31/h5-8,28-34,37-38,42-44,63H,3-4,9-27H2,1-2H3,(H,54,60)(H,55,61)(H,58,59)/t29?,30?,31?,32?,33?,34?,37-,38+,42?,43?,44?,50?,51?.
What are the key properties of 2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid?
2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid has a molecular weight of 941.27 g/mol, XLogP of 7.44, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 91443118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).