N-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide

C73H90N8O19 — CID 58390586

IUPACN-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide
SMILES[N-]=[N+]=NCCCCCC(=O)NCC12CC3(CNC(=O)c4c(OCc5ccccc5)c(=O)ccn4CC(O)C(O)CO)C[C@](CCC(=O)c4c(OCc5ccccc5)c(=O)ccn4CC(O)C(O)CO)(C1)C[C@](CCC(=O)c1c(OCc4ccccc4)c(=O)ccn1CC(O)C(O)CO)(C2)C3
InChIInChI=1S/C73H90N8O19/c74-78-77-27-12-4-11-19-62(96)75-46-72-41-70(25-20-51(85)63-66(98-37-48-13-5-1-6-14-48)53(87)22-28-79(63)31-56(90)59(93)34-82)40-71(42-72,26-21-52(86)64-67(99-38-49-15-7-2-8-16-49)54(88)23-29-80(64)32-57(91)60(94)35-83)44-73(43-70,45-72)47-76-69(97)65-68(100-39-50-17-9-3-10-18-50)55(89)24-30-81(65)33-58(92)61(95)36-84/h1-3,5-10,13-18,22-24,28-30,56-61,82-84,90-95H,4,11-12,19-21,25-27,31-47H2,(H,75,96)(H,76,97)/t56?,57?,58?,59?,60?,61?,70-,71+,72?,73?
InChIKeyRZQINXFUBAHREY-WUUXRURSSA-N
MW1383.56 g/mol
LogP4.42
Rot. Bonds40

About N-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide

N-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide (PubChem CID 58390586) has the molecular formula C73H90N8O19 and a molecular weight of 1383.56 g/mol. Its IUPAC name is N-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide
PubChem CID58390586
Molecular FormulaC73H90N8O19
Molecular Weight1383.56 g/mol
Exact Mass1382.63
IUPAC NameN-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide
SMILES[N-]=[N+]=NCCCCCC(=O)NCC12CC3(CNC(=O)c4c(OCc5ccccc5)c(=O)ccn4CC(O)C(O)CO)C[C@](CCC(=O)c4c(OCc5ccccc5)c(=O)ccn4CC(O)C(O)CO)(C1)C[C@](CCC(=O)c1c(OCc4ccccc4)c(=O)ccn1CC(O)C(O)CO)(C2)C3
InChIInChI=1S/C73H90N8O19/c74-78-77-27-12-4-11-19-62(96)75-46-72-41-70(25-20-51(85)63-66(98-37-48-13-5-1-6-14-48)53(87)22-28-79(63)31-56(90)59(93)34-82)40-71(42-72,26-21-52(86)64-67(99-38-49-15-7-2-8-16-49)54(88)23-29-80(64)32-57(91)60(94)35-83)44-73(43-70,45-72)47-76-69(97)65-68(100-39-50-17-9-3-10-18-50)55(89)24-30-81(65)33-58(92)61(95)36-84/h1-3,5-10,13-18,22-24,28-30,56-61,82-84,90-95H,4,11-12,19-21,25-27,31-47H2,(H,75,96)(H,76,97)/t56?,57?,58?,59?,60?,61?,70-,71+,72?,73?
InChIKeyRZQINXFUBAHREY-WUUXRURSSA-N
XLogP4.42
TPSA416.86 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds40
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001383.56
LogP ≤ 54.42
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide?
The IUPAC name of N-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide (CID 58390586) is N-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide?
The canonical SMILES for N-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide is [N-]=[N+]=NCCCCCC(=O)NCC12CC3(CNC(=O)c4c(OCc5ccccc5)c(=O)ccn4CC(O)C(O)CO)C[C@](CCC(=O)c4c(OCc5ccccc5)c(=O)ccn4CC(O)C(O)CO)(C1)C[C@](CCC(=O)c1c(OCc4ccccc4)c(=O)ccn1CC(O)C(O)CO)(C2)C3.
What is the InChIKey of N-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide?
The InChIKey is RZQINXFUBAHREY-WUUXRURSSA-N. The full InChI is InChI=1S/C73H90N8O19/c74-78-77-27-12-4-11-19-62(96)75-46-72-41-70(25-20-51(85)63-66(98-37-48-13-5-1-6-14-48)53(87)22-28-79(63)31-56(90)59(93)34-82)40-71(42-72,26-21-52(86)64-67(99-38-49-15-7-2-8-16-49)54(88)23-29-80(64)32-57(91)60(94)35-83)44-73(43-70,45-72)47-76-69(97)65-68(100-39-50-17-9-3-10-18-50)55(89)24-30-81(65)33-58(92)61(95)36-84/h1-3,5-10,13-18,22-24,28-30,56-61,82-84,90-95H,4,11-12,19-21,25-27,31-47H2,(H,75,96)(H,76,97)/t56?,57?,58?,59?,60?,61?,70-,71+,72?,73?.
What are the key properties of N-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide?
N-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide has a molecular weight of 1383.56 g/mol, XLogP of 4.42, 40 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide is sourced from PubChem (CID 58390586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).