N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide

C41H50N6O5 — CID 3009322

IUPACN-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide
SMILESO=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2ccncc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1ccncc1
InChIInChI=1S/C41H50N6O5/c48-37-35(29-31-13-5-1-6-14-31)46(27-11-3-9-21-44-39(50)33-17-23-42-24-18-33)41(52)47(36(38(37)49)30-32-15-7-2-8-16-32)28-12-4-10-22-45-40(51)34-19-25-43-26-20-34/h1-2,5-8,13-20,23-26,35-38,48-49H,3-4,9-12,21-22,27-30H2,(H,44,50)(H,45,51)/t35-,36-,37+,38+/m1/s1
InChIKeyQUUQERMKKZCHEO-RNATXAOGSA-N
MW706.89 g/mol
LogP4.66
Rot. Bonds18

About N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide

N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide (PubChem CID 3009322) has the molecular formula C41H50N6O5 and a molecular weight of 706.89 g/mol. Its IUPAC name is N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide
PubChem CID3009322
Molecular FormulaC41H50N6O5
Molecular Weight706.89 g/mol
Exact Mass706.38
IUPAC NameN-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide
SMILESO=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2ccncc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1ccncc1
InChIInChI=1S/C41H50N6O5/c48-37-35(29-31-13-5-1-6-14-31)46(27-11-3-9-21-44-39(50)33-17-23-42-24-18-33)41(52)47(36(38(37)49)30-32-15-7-2-8-16-32)28-12-4-10-22-45-40(51)34-19-25-43-26-20-34/h1-2,5-8,13-20,23-26,35-38,48-49H,3-4,9-12,21-22,27-30H2,(H,44,50)(H,45,51)/t35-,36-,37+,38+/m1/s1
InChIKeyQUUQERMKKZCHEO-RNATXAOGSA-N
XLogP4.66
TPSA147.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.89
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide?
The IUPAC name of N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide (CID 3009322) is N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide?
The canonical SMILES for N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide is O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2ccncc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1ccncc1.
What is the InChIKey of N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide?
The InChIKey is QUUQERMKKZCHEO-RNATXAOGSA-N. The full InChI is InChI=1S/C41H50N6O5/c48-37-35(29-31-13-5-1-6-14-31)46(27-11-3-9-21-44-39(50)33-17-23-42-24-18-33)41(52)47(36(38(37)49)30-32-15-7-2-8-16-32)28-12-4-10-22-45-40(51)34-19-25-43-26-20-34/h1-2,5-8,13-20,23-26,35-38,48-49H,3-4,9-12,21-22,27-30H2,(H,44,50)(H,45,51)/t35-,36-,37+,38+/m1/s1.
What are the key properties of N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide?
N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide has a molecular weight of 706.89 g/mol, XLogP of 4.66, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide is sourced from PubChem (CID 3009322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).