6-[5-(benzylamino)pentylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide

C26H39N5O4S — CID 16683921

IUPAC6-[5-(benzylamino)pentylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide
SMILESO=C(CCCCCNCCCCCNCc1ccccc1)Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C26H39N5O4S/c32-19-25-35-24(20-36-25)31-17-13-22(30-26(31)34)29-23(33)12-6-2-7-14-27-15-8-3-9-16-28-18-21-10-4-1-5-11-21/h1,4-5,10-11,13,17,24-25,27-28,32H,2-3,6-9,12,14-16,18-20H2,(H,29,30,33,34)/t24-,25+/m1/s1
InChIKeyIJVBKARVNTYGBJ-RPBOFIJWSA-N
MW517.70 g/mol
LogP2.87
Rot. Bonds17

About 6-[5-(benzylamino)pentylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide

6-[5-(benzylamino)pentylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide (PubChem CID 16683921) has the molecular formula C26H39N5O4S and a molecular weight of 517.70 g/mol. Its IUPAC name is 6-[5-(benzylamino)pentylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide.

Molecular Properties

Compound Name6-[5-(benzylamino)pentylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide
PubChem CID16683921
Molecular FormulaC26H39N5O4S
Molecular Weight517.70 g/mol
Exact Mass517.27
IUPAC Name6-[5-(benzylamino)pentylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide
SMILESO=C(CCCCCNCCCCCNCc1ccccc1)Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C26H39N5O4S/c32-19-25-35-24(20-36-25)31-17-13-22(30-26(31)34)29-23(33)12-6-2-7-14-27-15-8-3-9-16-28-18-21-10-4-1-5-11-21/h1,4-5,10-11,13,17,24-25,27-28,32H,2-3,6-9,12,14-16,18-20H2,(H,29,30,33,34)/t24-,25+/m1/s1
InChIKeyIJVBKARVNTYGBJ-RPBOFIJWSA-N
XLogP2.87
TPSA117.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 6-[5-(benzylamino)pentylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
The IUPAC name of 6-[5-(benzylamino)pentylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide (CID 16683921) is 6-[5-(benzylamino)pentylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide.
What is the SMILES notation for 6-[5-(benzylamino)pentylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
The canonical SMILES for 6-[5-(benzylamino)pentylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide is O=C(CCCCCNCCCCCNCc1ccccc1)Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of 6-[5-(benzylamino)pentylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
The InChIKey is IJVBKARVNTYGBJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H39N5O4S/c32-19-25-35-24(20-36-25)31-17-13-22(30-26(31)34)29-23(33)12-6-2-7-14-27-15-8-3-9-16-28-18-21-10-4-1-5-11-21/h1,4-5,10-11,13,17,24-25,27-28,32H,2-3,6-9,12,14-16,18-20H2,(H,29,30,33,34)/t24-,25+/m1/s1.
What are the key properties of 6-[5-(benzylamino)pentylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide?
6-[5-(benzylamino)pentylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide has a molecular weight of 517.70 g/mol, XLogP of 2.87, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(benzylamino)pentylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide is sourced from PubChem (CID 16683921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).