1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione

C22H39N5O8 — CID 70910167

IUPAC1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione
SMILESCC1CN(CCC(CN)OCCOC[C@H](CCN2CC(C)C(=O)NC2=O)OCCO)C(=O)NC1=O
InChIInChI=1S/C22H39N5O8/c1-15-12-26(21(31)24-19(15)29)5-3-17(11-23)35-10-9-33-14-18(34-8-7-28)4-6-27-13-16(2)20(30)25-22(27)32/h15-18,28H,3-14,23H2,1-2H3,(H,24,29,31)(H,25,30,32)/t15?,16?,17?,18-/m0/s1
InChIKeyTWKCGRRFADAMLV-HLYMMOCJSA-N
MW501.58 g/mol
LogP-1.12
Rot. Bonds16

About 1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione

1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione (PubChem CID 70910167) has the molecular formula C22H39N5O8 and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione
PubChem CID70910167
Molecular FormulaC22H39N5O8
Molecular Weight501.58 g/mol
Exact Mass501.28
IUPAC Name1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione
SMILESCC1CN(CCC(CN)OCCOC[C@H](CCN2CC(C)C(=O)NC2=O)OCCO)C(=O)NC1=O
InChIInChI=1S/C22H39N5O8/c1-15-12-26(21(31)24-19(15)29)5-3-17(11-23)35-10-9-33-14-18(34-8-7-28)4-6-27-13-16(2)20(30)25-22(27)32/h15-18,28H,3-14,23H2,1-2H3,(H,24,29,31)(H,25,30,32)/t15?,16?,17?,18-/m0/s1
InChIKeyTWKCGRRFADAMLV-HLYMMOCJSA-N
XLogP-1.12
TPSA172.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione (CID 70910167) is 1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione is CC1CN(CCC(CN)OCCOC[C@H](CCN2CC(C)C(=O)NC2=O)OCCO)C(=O)NC1=O.
What is the InChIKey of 1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione?
The InChIKey is TWKCGRRFADAMLV-HLYMMOCJSA-N. The full InChI is InChI=1S/C22H39N5O8/c1-15-12-26(21(31)24-19(15)29)5-3-17(11-23)35-10-9-33-14-18(34-8-7-28)4-6-27-13-16(2)20(30)25-22(27)32/h15-18,28H,3-14,23H2,1-2H3,(H,24,29,31)(H,25,30,32)/t15?,16?,17?,18-/m0/s1.
What are the key properties of 1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione?
1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione has a molecular weight of 501.58 g/mol, XLogP of -1.12, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-[2-[(2S)-2-(2-hydroxyethoxy)-4-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)butoxy]ethoxy]butyl]-5-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 70910167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).