4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid

C30H38N4O8 — CID 130192835

IUPAC4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid
SMILESC=C(C)C(=O)OCCNC(=O)C(C)CC(CC(CC(C#N)CC1C(=O)N(c2ccccc2)C(=O)C1C)C(N)=O)C(=O)O
InChIInChI=1S/C30H38N4O8/c1-17(2)30(41)42-11-10-33-26(36)18(3)12-22(29(39)40)15-21(25(32)35)13-20(16-31)14-24-19(4)27(37)34(28(24)38)23-8-6-5-7-9-23/h5-9,18-22,24H,1,10-15H2,2-4H3,(H2,32,35)(H,33,36)(H,39,40)
InChIKeyJYEBJVKLYPBKGA-UHFFFAOYSA-N
MW582.65 g/mol
LogP2.19
Rot. Bonds16

About 4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid

4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid (PubChem CID 130192835) has the molecular formula C30H38N4O8 and a molecular weight of 582.65 g/mol. Its IUPAC name is 4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid.

Molecular Properties

Compound Name4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid
PubChem CID130192835
Molecular FormulaC30H38N4O8
Molecular Weight582.65 g/mol
Exact Mass582.27
IUPAC Name4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid
SMILESC=C(C)C(=O)OCCNC(=O)C(C)CC(CC(CC(C#N)CC1C(=O)N(c2ccccc2)C(=O)C1C)C(N)=O)C(=O)O
InChIInChI=1S/C30H38N4O8/c1-17(2)30(41)42-11-10-33-26(36)18(3)12-22(29(39)40)15-21(25(32)35)13-20(16-31)14-24-19(4)27(37)34(28(24)38)23-8-6-5-7-9-23/h5-9,18-22,24H,1,10-15H2,2-4H3,(H2,32,35)(H,33,36)(H,39,40)
InChIKeyJYEBJVKLYPBKGA-UHFFFAOYSA-N
XLogP2.19
TPSA196.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.65
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-amino-2-[(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)methyl]-3-oxopropyl]-4-methyl-5-[2-(2-methylprop-2-enoylamino)ethoxy]-5-oxopentanoic acid
CID 130192837
9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate
CID 90928958
1-(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)propyl]-4-methylpyrrolidine-2,5-dione;[4-[1-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]-2,5-dioxopyrrolidin-3-yl]propan-2-yl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride
CID 161492417
1-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)propyl acetate
CID 142165548
2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 139451594
2-(2-methoxypropanoylamino)ethyl 2-methylprop-2-enoate
CID 89184726
2-[[2-(10H-anthracen-9-ylidene)-2-cyanoacetyl]amino]ethyl 2-methylprop-2-enoate
CID 158492828
2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 102076658
2-amino-3-phenylpropanoic acid;2-(hydroxyamino)ethyl 2-methylprop-2-enoate;molecular hydrogen
CID 142301997
2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate
CID 121325101
2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 155655946
CID 175978198
CID 175978198

Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid?
The IUPAC name of 4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid (CID 130192835) is 4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid.
What is the SMILES notation for 4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid?
The canonical SMILES for 4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid is C=C(C)C(=O)OCCNC(=O)C(C)CC(CC(CC(C#N)CC1C(=O)N(c2ccccc2)C(=O)C1C)C(N)=O)C(=O)O.
What is the InChIKey of 4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid?
The InChIKey is JYEBJVKLYPBKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O8/c1-17(2)30(41)42-11-10-33-26(36)18(3)12-22(29(39)40)15-21(25(32)35)13-20(16-31)14-24-19(4)27(37)34(28(24)38)23-8-6-5-7-9-23/h5-9,18-22,24H,1,10-15H2,2-4H3,(H2,32,35)(H,33,36)(H,39,40).
What are the key properties of 4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid?
4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid has a molecular weight of 582.65 g/mol, XLogP of 2.19, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-6-cyano-7-(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]heptanoic acid is sourced from PubChem (CID 130192835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).