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

C19H32N2O4 — CID 70245006

IUPAC2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl]acetic acid
SMILESCC(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)CCC/C=C/CCCCN(C)C1=O
InChIInChI=1S/C19H32N2O4/c1-14(2)17-19(25)21(3)12-10-8-6-4-5-7-9-11-15(13-16(22)23)18(24)20-17/h4-5,14-15,17H,6-13H2,1-3H3,(H,20,24)(H,22,23)/b5-4+/t15-,17+/m1/s1
InChIKeyHXLMUSWNRRPGGC-LUJIMGINSA-N
MW352.48 g/mol
LogP2.59
Rot. Bonds3

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

2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl]acetic acid (PubChem CID 70245006) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl]acetic acid
PubChem CID70245006
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Name2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl]acetic acid
SMILESCC(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)CCC/C=C/CCCCN(C)C1=O
InChIInChI=1S/C19H32N2O4/c1-14(2)17-19(25)21(3)12-10-8-6-4-5-7-9-11-15(13-16(22)23)18(24)20-17/h4-5,14-15,17H,6-13H2,1-3H3,(H,20,24)(H,22,23)/b5-4+/t15-,17+/m1/s1
InChIKeyHXLMUSWNRRPGGC-LUJIMGINSA-N
XLogP2.59
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid
CID 53308968
13-[[2-(Butylamino)-2-oxoacetyl]amino]tridec-8-enoic acid
CID 74959940
(2S,3R)-3-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
CID 88380696
Einecs 282-467-2
CID 119057627
2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 15511720
(E)-2-[2-(ethylamino)-2-oxoethyl]-9,9-dimethyl-3-[(E)-prop-1-enyl]undec-6-enoic acid
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CID 20596418
3-[2-[Butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl]acetic acid?
The IUPAC name of 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl]acetic acid (CID 70245006) is 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl]acetic acid?
The canonical SMILES for 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl]acetic acid is CC(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)CCC/C=C/CCCCN(C)C1=O.
What is the InChIKey of 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl]acetic acid?
The InChIKey is HXLMUSWNRRPGGC-LUJIMGINSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-14(2)17-19(25)21(3)12-10-8-6-4-5-7-9-11-15(13-16(22)23)18(24)20-17/h4-5,14-15,17H,6-13H2,1-3H3,(H,20,24)(H,22,23)/b5-4+/t15-,17+/m1/s1.
What are the key properties of 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl]acetic acid?
2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl]acetic acid has a molecular weight of 352.48 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-10-en-6-yl]acetic acid is sourced from PubChem (CID 70245006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).