2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid

C19H31N3O5 — CID 58731090

IUPAC2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid
SMILESC=CC(=O)NC(CC(CC(CC)C(=O)O)N1CCCC1=O)C(=O)NC(C)C
InChIInChI=1S/C19H31N3O5/c1-5-13(19(26)27)10-14(22-9-7-8-17(22)24)11-15(21-16(23)6-2)18(25)20-12(3)4/h6,12-15H,2,5,7-11H2,1,3-4H3,(H,20,25)(H,21,23)(H,26,27)
InChIKeyWJPKGHBDRQOLTP-UHFFFAOYSA-N
MW381.47 g/mol
LogP1.06
Rot. Bonds11

About 2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid

2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid (PubChem CID 58731090) has the molecular formula C19H31N3O5 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid.

Molecular Properties

Compound Name2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid
PubChem CID58731090
Molecular FormulaC19H31N3O5
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC Name2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid
SMILESC=CC(=O)NC(CC(CC(CC)C(=O)O)N1CCCC1=O)C(=O)NC(C)C
InChIInChI=1S/C19H31N3O5/c1-5-13(19(26)27)10-14(22-9-7-8-17(22)24)11-15(21-16(23)6-2)18(25)20-12(3)4/h6,12-15H,2,5,7-11H2,1,3-4H3,(H,20,25)(H,21,23)(H,26,27)
InChIKeyWJPKGHBDRQOLTP-UHFFFAOYSA-N
XLogP1.06
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid with MolForge

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Related Compounds

3-[[3-Methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoic acid
CID 22490333
6-[[2-Cyclohexyl-2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 57241054
6-[(6-Amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid
CID 58731088
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 129177894
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 132202158
3-Amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid
CID 153132223
2-Ethyl-6-methyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid;prop-2-enoic acid
CID 160834706
6-[(6-Amino-5-methyl-6-oxohexanoyl)amino]-2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)heptanoic acid;methane
CID 161028250
(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid;ethane
CID 164924628
6-[[2-[Bis(prop-2-enyl)amino]-2-oxoethyl]amino]-2-methylheptanoic acid
CID 65289379
(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164924629

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid?
The IUPAC name of 2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid (CID 58731090) is 2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid.
What is the SMILES notation for 2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid?
The canonical SMILES for 2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid is C=CC(=O)NC(CC(CC(CC)C(=O)O)N1CCCC1=O)C(=O)NC(C)C.
What is the InChIKey of 2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid?
The InChIKey is WJPKGHBDRQOLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5/c1-5-13(19(26)27)10-14(22-9-7-8-17(22)24)11-15(21-16(23)6-2)18(25)20-12(3)4/h6,12-15H,2,5,7-11H2,1,3-4H3,(H,20,25)(H,21,23)(H,26,27).
What are the key properties of 2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid?
2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid has a molecular weight of 381.47 g/mol, XLogP of 1.06, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid is sourced from PubChem (CID 58731090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).