[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C121H161N15O14 — CID 87521849

IUPAC[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCCCc1nc(N2CC3C(C2)C3C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OC(=O)C[C@@H]2CCCN(c3ccc(C(=O)NC4CCCCC4)c(C)n3)C2)[C@H]2CCCN(c3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(C)n3)C2)[C@H]2CCCN(c3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)c(C)n3)C2)[C@H]2CCCN(c3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)c(CCCC)n3)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C121H161N15O14/c1-6-8-23-97-93(114(140)129-107-85-49-73-40-74(51-85)52-86(107)50-73)28-33-102(126-97)135-38-16-19-81(64-135)110(148-117(143)105-95-65-136(66-96(95)105)103-34-29-94(98(127-103)24-9-7-2)115(141)130-108-87-53-75-41-76(55-87)56-88(108)54-75)119(145)150-111(82-20-15-37-134(63-82)100-31-26-91(68(4)123-100)113(139)128-106-83-45-71-39-72(47-83)48-84(106)46-71)120(146)149-109(80-18-14-36-133(62-80)101-32-27-92(69(5)124-101)116(142)131-121-58-77-42-78(59-121)44-79(43-77)60-121)118(144)147-104(137)57-70-17-13-35-132(61-70)99-30-25-90(67(3)122-99)112(138)125-89-21-11-10-12-22-89/h25-34,70-89,95-96,105-111H,6-24,35-66H2,1-5H3,(H,125,138)(H,128,139)(H,129,140)(H,130,141)(H,131,142)/t70-,71?,72?,73?,74?,75?,76?,77?,78?,79?,80-,81-,82-,83?,84?,85?,86?,87?,88?,95?,96?,105?,106?,107?,108?,109?,110?,111?,121?/m0/s1
InChIKeySUKVBYXUDPRFDT-ZKYUCOQXSA-N
MW2049.71 g/mol
LogP17.24
Rot. Bonds33

About [1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 87521849) has the molecular formula C121H161N15O14 and a molecular weight of 2049.71 g/mol. Its IUPAC name is [1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Name[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID87521849
Molecular FormulaC121H161N15O14
Molecular Weight2049.71 g/mol
Exact Mass2048.23
IUPAC Name[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCCCc1nc(N2CC3C(C2)C3C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OC(=O)C[C@@H]2CCCN(c3ccc(C(=O)NC4CCCCC4)c(C)n3)C2)[C@H]2CCCN(c3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(C)n3)C2)[C@H]2CCCN(c3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)c(C)n3)C2)[C@H]2CCCN(c3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)c(CCCC)n3)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C121H161N15O14/c1-6-8-23-97-93(114(140)129-107-85-49-73-40-74(51-85)52-86(107)50-73)28-33-102(126-97)135-38-16-19-81(64-135)110(148-117(143)105-95-65-136(66-96(95)105)103-34-29-94(98(127-103)24-9-7-2)115(141)130-108-87-53-75-41-76(55-87)56-88(108)54-75)119(145)150-111(82-20-15-37-134(63-82)100-31-26-91(68(4)123-100)113(139)128-106-83-45-71-39-72(47-83)48-84(106)46-71)120(146)149-109(80-18-14-36-133(62-80)101-32-27-92(69(5)124-101)116(142)131-121-58-77-42-78(59-121)44-79(43-77)60-121)118(144)147-104(137)57-70-17-13-35-132(61-70)99-30-25-90(67(3)122-99)112(138)125-89-21-11-10-12-22-89/h25-34,70-89,95-96,105-111H,6-24,35-66H2,1-5H3,(H,125,138)(H,128,139)(H,129,140)(H,130,141)(H,131,142)/t70-,71?,72?,73?,74?,75?,76?,77?,78?,79?,80-,81-,82-,83?,84?,85?,86?,87?,88?,95?,96?,105?,106?,107?,108?,109?,110?,111?,121?/m0/s1
InChIKeySUKVBYXUDPRFDT-ZKYUCOQXSA-N
XLogP17.24
TPSA348.42 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002049.71
LogP ≤ 517.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of [1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 87521849) is [1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for [1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for [1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCCCc1nc(N2CC3C(C2)C3C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OC(=O)C[C@@H]2CCCN(c3ccc(C(=O)NC4CCCCC4)c(C)n3)C2)[C@H]2CCCN(c3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(C)n3)C2)[C@H]2CCCN(c3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)c(C)n3)C2)[C@H]2CCCN(c3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)c(CCCC)n3)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of [1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is SUKVBYXUDPRFDT-ZKYUCOQXSA-N. The full InChI is InChI=1S/C121H161N15O14/c1-6-8-23-97-93(114(140)129-107-85-49-73-40-74(51-85)52-86(107)50-73)28-33-102(126-97)135-38-16-19-81(64-135)110(148-117(143)105-95-65-136(66-96(95)105)103-34-29-94(98(127-103)24-9-7-2)115(141)130-108-87-53-75-41-76(55-87)56-88(108)54-75)119(145)150-111(82-20-15-37-134(63-82)100-31-26-91(68(4)123-100)113(139)128-106-83-45-71-39-72(47-83)48-84(106)46-71)120(146)149-109(80-18-14-36-133(62-80)101-32-27-92(69(5)124-101)116(142)131-121-58-77-42-78(59-121)44-79(43-77)60-121)118(144)147-104(137)57-70-17-13-35-132(61-70)99-30-25-90(67(3)122-99)112(138)125-89-21-11-10-12-22-89/h25-34,70-89,95-96,105-111H,6-24,35-66H2,1-5H3,(H,125,138)(H,128,139)(H,129,140)(H,130,141)(H,131,142)/t70-,71?,72?,73?,74?,75?,76?,77?,78?,79?,80-,81-,82-,83?,84?,85?,86?,87?,88?,95?,96?,105?,106?,107?,108?,109?,110?,111?,121?/m0/s1.
What are the key properties of [1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 2049.71 g/mol, XLogP of 17.24, 33 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[1-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]-2-[2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methyl-2-pyridinyl]piperidin-3-yl]acetyl]oxy-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 87521849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).