(3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C32H59N5O5 — CID 163017759

IUPAC(3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N1C
InChIInChI=1S/C32H59N5O5/c1-18(2)13-23-28(38)34-24(14-19(3)4)31(41)37(12)27(17-22(9)10)30(40)35-25(15-20(5)6)32(42)36(11)26(16-21(7)8)29(39)33-23/h18-27H,13-17H2,1-12H3,(H,33,39)(H,34,38)(H,35,40)/t23-,24-,25-,26-,27-/m1/s1
InChIKeyINHIVBOKYRGIRE-RFNQJFSXSA-N
MW593.85 g/mol
LogP3.34
Rot. Bonds10

About (3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

(3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 163017759) has the molecular formula C32H59N5O5 and a molecular weight of 593.85 g/mol. Its IUPAC name is (3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID163017759
Molecular FormulaC32H59N5O5
Molecular Weight593.85 g/mol
Exact Mass593.45
IUPAC Name(3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N1C
InChIInChI=1S/C32H59N5O5/c1-18(2)13-23-28(38)34-24(14-19(3)4)31(41)37(12)27(17-22(9)10)30(40)35-25(15-20(5)6)32(42)36(11)26(16-21(7)8)29(39)33-23/h18-27H,13-17H2,1-12H3,(H,33,39)(H,34,38)(H,35,40)/t23-,24-,25-,26-,27-/m1/s1
InChIKeyINHIVBOKYRGIRE-RFNQJFSXSA-N
XLogP3.34
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.85
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of (3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 163017759) is (3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is CC(C)C[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N1C.
What is the InChIKey of (3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is INHIVBOKYRGIRE-RFNQJFSXSA-N. The full InChI is InChI=1S/C32H59N5O5/c1-18(2)13-23-28(38)34-24(14-19(3)4)31(41)37(12)27(17-22(9)10)30(40)35-25(15-20(5)6)32(42)36(11)26(16-21(7)8)29(39)33-23/h18-27H,13-17H2,1-12H3,(H,33,39)(H,34,38)(H,35,40)/t23-,24-,25-,26-,27-/m1/s1.
What are the key properties of (3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
(3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 593.85 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9R,12R,15R)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 163017759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).