2-[(3S,6R,10E)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid

C24H41N3O5 — CID 70247653

IUPAC2-[(3S,6R,10E)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
SMILESCC(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)CCC/C=C/CCCN(CCCN2CCOCC2)C1=O
InChIInChI=1S/C24H41N3O5/c1-19(2)22-24(31)27(13-9-11-26-14-16-32-17-15-26)12-8-6-4-3-5-7-10-20(18-21(28)29)23(30)25-22/h3-4,19-20,22H,5-18H2,1-2H3,(H,25,30)(H,28,29)/b4-3+/t20-,22+/m1/s1
InChIKeyYMDLIWSTDADTNK-HMGUJAMWSA-N
MW451.61 g/mol
LogP2.29
Rot. Bonds7

About 2-[(3S,6R,10E)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid

2-[(3S,6R,10E)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid (PubChem CID 70247653) has the molecular formula C24H41N3O5 and a molecular weight of 451.61 g/mol. Its IUPAC name is 2-[(3S,6R,10E)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6R,10E)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
PubChem CID70247653
Molecular FormulaC24H41N3O5
Molecular Weight451.61 g/mol
Exact Mass451.30
IUPAC Name2-[(3S,6R,10E)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
SMILESCC(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)CCC/C=C/CCCN(CCCN2CCOCC2)C1=O
InChIInChI=1S/C24H41N3O5/c1-19(2)22-24(31)27(13-9-11-26-14-16-32-17-15-26)12-8-6-4-3-5-7-10-20(18-21(28)29)23(30)25-22/h3-4,19-20,22H,5-18H2,1-2H3,(H,25,30)(H,28,29)/b4-3+/t20-,22+/m1/s1
InChIKeyYMDLIWSTDADTNK-HMGUJAMWSA-N
XLogP2.29
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 15511720
(Z)-3-[2-[2-[(Z)-11-carboxy-2-(carboxymethyl)-3-octylundec-4-enoyl]oxyethylamino]ethylcarbamoyl]-4-octyltridec-5-enedioic acid
CID 57610044
2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 70244691
2-[2,5-Dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 70244693
2-[(3S,6R)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 70244694
2-[1-(3-Morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 70244709
2-[(3S,6R)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 70244711
2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl]acetic acid
CID 70245006
2-[(3S,6R)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl]acetic acid
CID 70245007
2-(1-Methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl)acetic acid
CID 70245008
2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 70247721
2-[3-(Cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 70247722

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,10E)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid?
The IUPAC name of 2-[(3S,6R,10E)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid (CID 70247653) is 2-[(3S,6R,10E)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6R,10E)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid?
The canonical SMILES for 2-[(3S,6R,10E)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid is CC(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)CCC/C=C/CCCN(CCCN2CCOCC2)C1=O.
What is the InChIKey of 2-[(3S,6R,10E)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid?
The InChIKey is YMDLIWSTDADTNK-HMGUJAMWSA-N. The full InChI is InChI=1S/C24H41N3O5/c1-19(2)22-24(31)27(13-9-11-26-14-16-32-17-15-26)12-8-6-4-3-5-7-10-20(18-21(28)29)23(30)25-22/h3-4,19-20,22H,5-18H2,1-2H3,(H,25,30)(H,28,29)/b4-3+/t20-,22+/m1/s1.
What are the key properties of 2-[(3S,6R,10E)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid?
2-[(3S,6R,10E)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid has a molecular weight of 451.61 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R,10E)-1-(3-morpholin-4-ylpropyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid is sourced from PubChem (CID 70247653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).