(4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane

C20H30N2O7 — CID 157434674

IUPAC(4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane
SMILESC.CC(C)C(=O)[C@H](C)CC(=O)[C@H](CCC(=O)O)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C19H26N2O7.CH4/c1-11(2)19(28)12(3)10-14(22)13(4-7-18(26)27)20-15(23)8-9-21-16(24)5-6-17(21)25;/h5-6,11-13H,4,7-10H2,1-3H3,(H,20,23)(H,26,27);1H4/t12-,13+;/m1./s1
InChIKeyBQYOBSUMQXIRQT-KZCZEQIWSA-N
MW410.47 g/mol
LogP1.11
Rot. Bonds12

About (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane

(4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane (PubChem CID 157434674) has the molecular formula C20H30N2O7 and a molecular weight of 410.47 g/mol. Its IUPAC name is (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane.

Molecular Properties

Compound Name(4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane
PubChem CID157434674
Molecular FormulaC20H30N2O7
Molecular Weight410.47 g/mol
Exact Mass410.21
IUPAC Name(4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane
SMILESC.CC(C)C(=O)[C@H](C)CC(=O)[C@H](CCC(=O)O)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C19H26N2O7.CH4/c1-11(2)19(28)12(3)10-14(22)13(4-7-18(26)27)20-15(23)8-9-21-16(24)5-6-17(21)25;/h5-6,11-13H,4,7-10H2,1-3H3,(H,20,23)(H,26,27);1H4/t12-,13+;/m1./s1
InChIKeyBQYOBSUMQXIRQT-KZCZEQIWSA-N
XLogP1.11
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane?
The IUPAC name of (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane (CID 157434674) is (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane.
What is the SMILES notation for (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane?
The canonical SMILES for (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane is C.CC(C)C(=O)[C@H](C)CC(=O)[C@H](CCC(=O)O)NC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane?
The InChIKey is BQYOBSUMQXIRQT-KZCZEQIWSA-N. The full InChI is InChI=1S/C19H26N2O7.CH4/c1-11(2)19(28)12(3)10-14(22)13(4-7-18(26)27)20-15(23)8-9-21-16(24)5-6-17(21)25;/h5-6,11-13H,4,7-10H2,1-3H3,(H,20,23)(H,26,27);1H4/t12-,13+;/m1./s1.
What are the key properties of (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane?
(4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane has a molecular weight of 410.47 g/mol, XLogP of 1.11, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane is sourced from PubChem (CID 157434674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).