3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone

C23H39N3O8 — CID 131753140

IUPAC3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone
SMILESCCC(C)C1NC(=O)C(C(C)C)OC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(C(C)C)OC1=O
InChIInChI=1S/C23H39N3O8/c1-9-12(6)15-22(31)33-17(10(2)3)20(29)24-13(7)19(28)26-16(14(8)27)23(32)34-18(11(4)5)21(30)25-15/h10-18,27H,9H2,1-8H3,(H,24,29)(H,25,30)(H,26,28)
InChIKeyZZZCVVSDKFDQJU-UHFFFAOYSA-N
MW485.58 g/mol
LogP0.04
Rot. Bonds5

About 3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone

3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 131753140) has the molecular formula C23H39N3O8 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID131753140
Molecular FormulaC23H39N3O8
Molecular Weight485.58 g/mol
Exact Mass485.27
IUPAC Name3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone
SMILESCCC(C)C1NC(=O)C(C(C)C)OC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(C(C)C)OC1=O
InChIInChI=1S/C23H39N3O8/c1-9-12(6)15-22(31)33-17(10(2)3)20(29)24-13(7)19(28)26-16(14(8)27)23(32)34-18(11(4)5)21(30)25-15/h10-18,27H,9H2,1-8H3,(H,24,29)(H,25,30)(H,26,28)
InChIKeyZZZCVVSDKFDQJU-UHFFFAOYSA-N
XLogP0.04
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of 3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone (CID 131753140) is 3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for 3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for 3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone is CCC(C)C1NC(=O)C(C(C)C)OC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(C(C)C)OC1=O.
What is the InChIKey of 3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is ZZZCVVSDKFDQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O8/c1-9-12(6)15-22(31)33-17(10(2)3)20(29)24-13(7)19(28)26-16(14(8)27)23(32)34-18(11(4)5)21(30)25-15/h10-18,27H,9H2,1-8H3,(H,24,29)(H,25,30)(H,26,28).
What are the key properties of 3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone?
3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 485.58 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-9-(1-hydroxyethyl)-12-methyl-6,15-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 131753140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).