N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide

C30H46N8O4 — CID 164614008

IUPACN-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide
SMILESO=C(CCC(=O)NCc1cccnc1)NCCCNCCCCNCCCNC(=O)CCC(=O)NCc1cccnc1
InChIInChI=1S/C30H46N8O4/c39-27(9-11-29(41)37-23-25-7-3-15-33-21-25)35-19-5-17-31-13-1-2-14-32-18-6-20-36-28(40)10-12-30(42)38-24-26-8-4-16-34-22-26/h3-4,7-8,15-16,21-22,31-32H,1-2,5-6,9-14,17-20,23-24H2,(H,35,39)(H,36,40)(H,37,41)(H,38,42)
InChIKeyZVDHADCQJDLNHU-UHFFFAOYSA-N
MW582.75 g/mol
LogP0.94
Rot. Bonds23

About N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide

N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide (PubChem CID 164614008) has the molecular formula C30H46N8O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide.

Molecular Properties

Compound NameN-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide
PubChem CID164614008
Molecular FormulaC30H46N8O4
Molecular Weight582.75 g/mol
Exact Mass582.36
IUPAC NameN-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide
SMILESO=C(CCC(=O)NCc1cccnc1)NCCCNCCCCNCCCNC(=O)CCC(=O)NCc1cccnc1
InChIInChI=1S/C30H46N8O4/c39-27(9-11-29(41)37-23-25-7-3-15-33-21-25)35-19-5-17-31-13-1-2-14-32-18-6-20-36-28(40)10-12-30(42)38-24-26-8-4-16-34-22-26/h3-4,7-8,15-16,21-22,31-32H,1-2,5-6,9-14,17-20,23-24H2,(H,35,39)(H,36,40)(H,37,41)(H,38,42)
InChIKeyZVDHADCQJDLNHU-UHFFFAOYSA-N
XLogP0.94
TPSA166.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 50.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 43600569
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CID 109023651
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CID 35511874
3-[(4-chlorophenyl)methylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 109021790
N-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethylamino)propanamide
CID 109021011
3-methoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110839174
N-butyl-2-(pyridin-3-ylmethylamino)acetamide
CID 60671469
N-(3-methylbutyl)-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947636
3-(2,6-difluoroanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 109023616
3-(cyclopentylamino)-N-(pyridin-3-ylmethyl)propanamide
CID 109013619

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide?
The IUPAC name of N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide (CID 164614008) is N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide.
What is the SMILES notation for N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide?
The canonical SMILES for N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide is O=C(CCC(=O)NCc1cccnc1)NCCCNCCCCNCCCNC(=O)CCC(=O)NCc1cccnc1.
What is the InChIKey of N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide?
The InChIKey is ZVDHADCQJDLNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N8O4/c39-27(9-11-29(41)37-23-25-7-3-15-33-21-25)35-19-5-17-31-13-1-2-14-32-18-6-20-36-28(40)10-12-30(42)38-24-26-8-4-16-34-22-26/h3-4,7-8,15-16,21-22,31-32H,1-2,5-6,9-14,17-20,23-24H2,(H,35,39)(H,36,40)(H,37,41)(H,38,42).
What are the key properties of N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide?
N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide has a molecular weight of 582.75 g/mol, XLogP of 0.94, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide is sourced from PubChem (CID 164614008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).