N-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide

C73H88N8O16 — CID 58390553

IUPACN-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
SMILESCc1cn(CCCCCC(=O)NCC23CC4(CNC(=O)c5c(OCc6ccccc6)c(=O)ccn5CC(O)CO)C[C@](CCC(=O)c5c(OCc6ccccc6)c(=O)ccn5CC(O)CO)(C2)C[C@](CCC(=O)c2c(OCc5ccccc5)c(=O)ccn2CC(O)CO)(C3)C4)nn1
InChIInChI=1S/C73H88N8O16/c1-50-32-81(77-76-50)28-13-5-12-20-62(93)74-48-72-43-70(26-21-57(88)63-66(95-39-51-14-6-2-7-15-51)59(90)23-29-78(63)33-54(85)36-82)42-71(44-72,27-22-58(89)64-67(96-40-52-16-8-3-9-17-52)60(91)24-30-79(64)34-55(86)37-83)46-73(45-70,47-72)49-75-69(94)65-68(97-41-53-18-10-4-11-19-53)61(92)25-31-80(65)35-56(87)38-84/h2-4,6-11,14-19,23-25,29-32,54-56,82-87H,5,12-13,20-22,26-28,33-49H2,1H3,(H,74,93)(H,75,94)/t54?,55?,56?,70-,71+,72?,73?
InChIKeyUTEZEXOIABAXFI-XKFAXFMJSA-N
MW1333.55 g/mol
LogP5.63
Rot. Bonds37

About N-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide

N-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide (PubChem CID 58390553) has the molecular formula C73H88N8O16 and a molecular weight of 1333.55 g/mol. Its IUPAC name is N-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
PubChem CID58390553
Molecular FormulaC73H88N8O16
Molecular Weight1333.55 g/mol
Exact Mass1332.63
IUPAC NameN-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
SMILESCc1cn(CCCCCC(=O)NCC23CC4(CNC(=O)c5c(OCc6ccccc6)c(=O)ccn5CC(O)CO)C[C@](CCC(=O)c5c(OCc6ccccc6)c(=O)ccn5CC(O)CO)(C2)C[C@](CCC(=O)c2c(OCc5ccccc5)c(=O)ccn2CC(O)CO)(C3)C4)nn1
InChIInChI=1S/C73H88N8O16/c1-50-32-81(77-76-50)28-13-5-12-20-62(93)74-48-72-43-70(26-21-57(88)63-66(95-39-51-14-6-2-7-15-51)59(90)23-29-78(63)33-54(85)36-82)42-71(44-72,27-22-58(89)64-67(96-40-52-16-8-3-9-17-52)60(91)24-30-79(64)34-55(86)37-83)46-73(45-70,47-72)49-75-69(94)65-68(97-41-53-18-10-4-11-19-53)61(92)25-31-80(65)35-56(87)38-84/h2-4,6-11,14-19,23-25,29-32,54-56,82-87H,5,12-13,20-22,26-28,33-49H2,1H3,(H,74,93)(H,75,94)/t54?,55?,56?,70-,71+,72?,73?
InChIKeyUTEZEXOIABAXFI-XKFAXFMJSA-N
XLogP5.63
TPSA338.12 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001333.55
LogP ≤ 55.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide?
The IUPAC name of N-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide (CID 58390553) is N-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide.
What is the SMILES notation for N-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide?
The canonical SMILES for N-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide is Cc1cn(CCCCCC(=O)NCC23CC4(CNC(=O)c5c(OCc6ccccc6)c(=O)ccn5CC(O)CO)C[C@](CCC(=O)c5c(OCc6ccccc6)c(=O)ccn5CC(O)CO)(C2)C[C@](CCC(=O)c2c(OCc5ccccc5)c(=O)ccn2CC(O)CO)(C3)C4)nn1.
What is the InChIKey of N-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide?
The InChIKey is UTEZEXOIABAXFI-XKFAXFMJSA-N. The full InChI is InChI=1S/C73H88N8O16/c1-50-32-81(77-76-50)28-13-5-12-20-62(93)74-48-72-43-70(26-21-57(88)63-66(95-39-51-14-6-2-7-15-51)59(90)23-29-78(63)33-54(85)36-82)42-71(44-72,27-22-58(89)64-67(96-40-52-16-8-3-9-17-52)60(91)24-30-79(64)34-55(86)37-83)46-73(45-70,47-72)49-75-69(94)65-68(97-41-53-18-10-4-11-19-53)61(92)25-31-80(65)35-56(87)38-84/h2-4,6-11,14-19,23-25,29-32,54-56,82-87H,5,12-13,20-22,26-28,33-49H2,1H3,(H,74,93)(H,75,94)/t54?,55?,56?,70-,71+,72?,73?.
What are the key properties of N-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide?
N-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide has a molecular weight of 1333.55 g/mol, XLogP of 5.63, 37 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide is sourced from PubChem (CID 58390553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).