N-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide

C46H60N14O8 — CID 101384559

IUPACN-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide
SMILESO=C(CCN(CCC(=O)NCCNC(=O)c1ccncc1)CCN(CCC(=O)NCCNC(=O)c1ccncc1)CCC(=O)NCCNC(=O)c1ccncc1)NCCNC(=O)c1ccncc1
InChIInChI=1S/C46H60N14O8/c61-39(51-21-25-55-43(65)35-1-13-47-14-2-35)9-29-59(30-10-40(62)52-22-26-56-44(66)36-3-15-48-16-4-36)33-34-60(31-11-41(63)53-23-27-57-45(67)37-5-17-49-18-6-37)32-12-42(64)54-24-28-58-46(68)38-7-19-50-20-8-38/h1-8,13-20H,9-12,21-34H2,(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,58,68)
InChIKeyNBZZMLXMUCRKBR-UHFFFAOYSA-N
MW937.08 g/mol
LogP-1.08
Rot. Bonds31

About N-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide

N-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide (PubChem CID 101384559) has the molecular formula C46H60N14O8 and a molecular weight of 937.08 g/mol. Its IUPAC name is N-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide
PubChem CID101384559
Molecular FormulaC46H60N14O8
Molecular Weight937.08 g/mol
Exact Mass936.47
IUPAC NameN-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide
SMILESO=C(CCN(CCC(=O)NCCNC(=O)c1ccncc1)CCN(CCC(=O)NCCNC(=O)c1ccncc1)CCC(=O)NCCNC(=O)c1ccncc1)NCCNC(=O)c1ccncc1
InChIInChI=1S/C46H60N14O8/c61-39(51-21-25-55-43(65)35-1-13-47-14-2-35)9-29-59(30-10-40(62)52-22-26-56-44(66)36-3-15-48-16-4-36)33-34-60(31-11-41(63)53-23-27-57-45(67)37-5-17-49-18-6-37)32-12-42(64)54-24-28-58-46(68)38-7-19-50-20-8-38/h1-8,13-20H,9-12,21-34H2,(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,58,68)
InChIKeyNBZZMLXMUCRKBR-UHFFFAOYSA-N
XLogP-1.08
TPSA290.84 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.08
LogP ≤ 5-1.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide?
The IUPAC name of N-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide (CID 101384559) is N-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide is O=C(CCN(CCC(=O)NCCNC(=O)c1ccncc1)CCN(CCC(=O)NCCNC(=O)c1ccncc1)CCC(=O)NCCNC(=O)c1ccncc1)NCCNC(=O)c1ccncc1.
What is the InChIKey of N-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide?
The InChIKey is NBZZMLXMUCRKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N14O8/c61-39(51-21-25-55-43(65)35-1-13-47-14-2-35)9-29-59(30-10-40(62)52-22-26-56-44(66)36-3-15-48-16-4-36)33-34-60(31-11-41(63)53-23-27-57-45(67)37-5-17-49-18-6-37)32-12-42(64)54-24-28-58-46(68)38-7-19-50-20-8-38/h1-8,13-20H,9-12,21-34H2,(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,58,68).
What are the key properties of N-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide?
N-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide has a molecular weight of 937.08 g/mol, XLogP of -1.08, 31 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-[bis[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-(pyridine-4-carbonylamino)ethylamino]propyl]amino]propanoylamino]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 101384559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).