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

C39H65N5O11 — CID 160834706

IUPAC2-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
SMILESC=CC(=O)NC(CC(CC(CC)C(=O)O)N1CCCC1=O)C(=O)NC(C)C.C=CC(=O)O.CCC(CC(CC(C)C(=O)NC(C)C)N1CCCC1=O)C(=O)O
InChIInChI=1S/C19H31N3O5.C17H30N2O4.C3H4O2/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;1-5-13(17(22)23)10-14(19-8-6-7-15(19)20)9-12(4)16(21)18-11(2)3;1-2-3(4)5/h6,12-15H,2,5,7-11H2,1,3-4H3,(H,20,25)(H,21,23)(H,26,27);11-14H,5-10H2,1-4H3,(H,18,21)(H,22,23);2H,1H2,(H,4,5)
InChIKeySHGLAUUIUZEYRF-UHFFFAOYSA-N
MW779.97 g/mol
LogP3.35
Rot. Bonds21

About 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

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 (PubChem CID 160834706) has the molecular formula C39H65N5O11 and a molecular weight of 779.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID160834706
Molecular FormulaC39H65N5O11
Molecular Weight779.97 g/mol
Exact Mass779.47
IUPAC Name2-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
SMILESC=CC(=O)NC(CC(CC(CC)C(=O)O)N1CCCC1=O)C(=O)NC(C)C.C=CC(=O)O.CCC(CC(CC(C)C(=O)NC(C)C)N1CCCC1=O)C(=O)O
InChIInChI=1S/C19H31N3O5.C17H30N2O4.C3H4O2/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;1-5-13(17(22)23)10-14(19-8-6-7-15(19)20)9-12(4)16(21)18-11(2)3;1-2-3(4)5/h6,12-15H,2,5,7-11H2,1,3-4H3,(H,20,25)(H,21,23)(H,26,27);11-14H,5-10H2,1-4H3,(H,18,21)(H,22,23);2H,1H2,(H,4,5)
InChIKeySHGLAUUIUZEYRF-UHFFFAOYSA-N
XLogP3.35
TPSA239.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.97
LogP ≤ 53.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-Ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid
CID 58731090
2-[(6-Amino-6-oxohexanoyl)amino]-7-methyl-8-oxo-5-(2-oxopyrrolidin-1-yl)-8-(propan-2-ylamino)octanoic acid;methane;8-oxo-5-(2-oxopyrrolidin-1-yl)-8-(propan-2-ylamino)-2,7-bis(prop-2-enoylamino)octanoic acid;prop-2-enamide
CID 161901624

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)NC(CC(CC(CC)C(=O)O)N1CCCC1=O)C(=O)NC(C)C.C=CC(=O)O.CCC(CC(CC(C)C(=O)NC(C)C)N1CCCC1=O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is SHGLAUUIUZEYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5.C17H30N2O4.C3H4O2/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;1-5-13(17(22)23)10-14(19-8-6-7-15(19)20)9-12(4)16(21)18-11(2)3;1-2-3(4)5/h6,12-15H,2,5,7-11H2,1,3-4H3,(H,20,25)(H,21,23)(H,26,27);11-14H,5-10H2,1-4H3,(H,18,21)(H,22,23);2H,1H2,(H,4,5).
What are the key properties of 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?
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 has a molecular weight of 779.97 g/mol, XLogP of 3.35, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160834706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).