3,9-di(butan-2-yl)-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C30H55N5O5 — CID 559969

IUPAC3,9-di(butan-2-yl)-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O
InChIInChI=1S/C30H55N5O5/c1-11-19(9)24-29(39)32-21(13-16(3)4)26(36)31-22(14-17(5)6)27(37)34-25(20(10)12-2)30(40)33-23(15-18(7)8)28(38)35-24/h16-25H,11-15H2,1-10H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)
InChIKeyKACXIDDXMHJUSH-UHFFFAOYSA-N
MW565.80 g/mol
LogP2.65
Rot. Bonds10

About 3,9-di(butan-2-yl)-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

3,9-di(butan-2-yl)-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 559969) has the molecular formula C30H55N5O5 and a molecular weight of 565.80 g/mol. Its IUPAC name is 3,9-di(butan-2-yl)-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name3,9-di(butan-2-yl)-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID559969
Molecular FormulaC30H55N5O5
Molecular Weight565.80 g/mol
Exact Mass565.42
IUPAC Name3,9-di(butan-2-yl)-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O
InChIInChI=1S/C30H55N5O5/c1-11-19(9)24-29(39)32-21(13-16(3)4)26(36)31-22(14-17(5)6)27(37)34-25(20(10)12-2)30(40)33-23(15-18(7)8)28(38)35-24/h16-25H,11-15H2,1-10H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)
InChIKeyKACXIDDXMHJUSH-UHFFFAOYSA-N
XLogP2.65
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.80
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,9-di(butan-2-yl)-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of 3,9-di(butan-2-yl)-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 559969) is 3,9-di(butan-2-yl)-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for 3,9-di(butan-2-yl)-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for 3,9-di(butan-2-yl)-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O.
What is the InChIKey of 3,9-di(butan-2-yl)-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is KACXIDDXMHJUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55N5O5/c1-11-19(9)24-29(39)32-21(13-16(3)4)26(36)31-22(14-17(5)6)27(37)34-25(20(10)12-2)30(40)33-23(15-18(7)8)28(38)35-24/h16-25H,11-15H2,1-10H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38).
What are the key properties of 3,9-di(butan-2-yl)-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
3,9-di(butan-2-yl)-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 565.80 g/mol, XLogP of 2.65, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-di(butan-2-yl)-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 559969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).