[4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate

C54H70N6O9S2 — CID 87497878

IUPAC[4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate
SMILESO=C(O)OC1[C@H]2CN(c3ccc(C(=O)NC4C5CC6CC4CC(OC(=O)OC4CCN(c7ccc(C(=O)NC8C9CC%10CC8CC(O)(C%10)C9)c(SC8CCCC8)n7)CC4)(C6)C5)c(SC4CCCC4)n3)C[C@@H]12
InChIInChI=1S/C54H70N6O9S2/c61-47(57-44-31-17-29-18-32(44)24-53(66,21-29)23-31)38-9-11-42(55-49(38)70-36-5-1-2-6-36)59-15-13-35(14-16-59)67-52(65)69-54-22-30-19-33(25-54)45(34(20-30)26-54)58-48(62)39-10-12-43(56-50(39)71-37-7-3-4-8-37)60-27-40-41(28-60)46(40)68-51(63)64/h9-12,29-37,40-41,44-46,66H,1-8,13-28H2,(H,57,61)(H,58,62)(H,63,64)/t29?,30?,31?,32?,33?,34?,40-,41+,44?,45?,46?,53?,54?
InChIKeyIVEJGHQAPRPONB-JNNRCJOFSA-N
MW1011.32 g/mol
LogP8.84
Rot. Bonds13

About [4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate

[4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate (PubChem CID 87497878) has the molecular formula C54H70N6O9S2 and a molecular weight of 1011.32 g/mol. Its IUPAC name is [4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate.

Molecular Properties

Compound Name[4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate
PubChem CID87497878
Molecular FormulaC54H70N6O9S2
Molecular Weight1011.32 g/mol
Exact Mass1010.46
IUPAC Name[4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate
SMILESO=C(O)OC1[C@H]2CN(c3ccc(C(=O)NC4C5CC6CC4CC(OC(=O)OC4CCN(c7ccc(C(=O)NC8C9CC%10CC8CC(O)(C%10)C9)c(SC8CCCC8)n7)CC4)(C6)C5)c(SC4CCCC4)n3)C[C@@H]12
InChIInChI=1S/C54H70N6O9S2/c61-47(57-44-31-17-29-18-32(44)24-53(66,21-29)23-31)38-9-11-42(55-49(38)70-36-5-1-2-6-36)59-15-13-35(14-16-59)67-52(65)69-54-22-30-19-33(25-54)45(34(20-30)26-54)58-48(62)39-10-12-43(56-50(39)71-37-7-3-4-8-37)60-27-40-41(28-60)46(40)68-51(63)64/h9-12,29-37,40-41,44-46,66H,1-8,13-28H2,(H,57,61)(H,58,62)(H,63,64)/t29?,30?,31?,32?,33?,34?,40-,41+,44?,45?,46?,53?,54?
InChIKeyIVEJGHQAPRPONB-JNNRCJOFSA-N
XLogP8.84
TPSA192.75 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.32
LogP ≤ 58.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze [4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate?
The IUPAC name of [4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate (CID 87497878) is [4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate.
What is the SMILES notation for [4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate?
The canonical SMILES for [4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate is O=C(O)OC1[C@H]2CN(c3ccc(C(=O)NC4C5CC6CC4CC(OC(=O)OC4CCN(c7ccc(C(=O)NC8C9CC%10CC8CC(O)(C%10)C9)c(SC8CCCC8)n7)CC4)(C6)C5)c(SC4CCCC4)n3)C[C@@H]12.
What is the InChIKey of [4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate?
The InChIKey is IVEJGHQAPRPONB-JNNRCJOFSA-N. The full InChI is InChI=1S/C54H70N6O9S2/c61-47(57-44-31-17-29-18-32(44)24-53(66,21-29)23-31)38-9-11-42(55-49(38)70-36-5-1-2-6-36)59-15-13-35(14-16-59)67-52(65)69-54-22-30-19-33(25-54)45(34(20-30)26-54)58-48(62)39-10-12-43(56-50(39)71-37-7-3-4-8-37)60-27-40-41(28-60)46(40)68-51(63)64/h9-12,29-37,40-41,44-46,66H,1-8,13-28H2,(H,57,61)(H,58,62)(H,63,64)/t29?,30?,31?,32?,33?,34?,40-,41+,44?,45?,46?,53?,54?.
What are the key properties of [4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate?
[4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate has a molecular weight of 1011.32 g/mol, XLogP of 8.84, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate is sourced from PubChem (CID 87497878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).