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

C27H35N3O8 — CID 130192837

IUPAC2-[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
SMILESC=C(C)C(=O)NCCOC(=O)C(C)CC(CC(CC1C(=O)N(c2ccccc2)C(=O)C1C)C(N)=O)C(=O)O
InChIInChI=1S/C27H35N3O8/c1-15(2)23(32)29-10-11-38-27(37)16(3)12-19(26(35)36)13-18(22(28)31)14-21-17(4)24(33)30(25(21)34)20-8-6-5-7-9-20/h5-9,16-19,21H,1,10-14H2,2-4H3,(H2,28,31)(H,29,32)(H,35,36)
InChIKeyBNTIUOIXLLVKEP-UHFFFAOYSA-N
MW529.59 g/mol
LogP1.66
Rot. Bonds14

About 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

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 (PubChem CID 130192837) has the molecular formula C27H35N3O8 and a molecular weight of 529.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID130192837
Molecular FormulaC27H35N3O8
Molecular Weight529.59 g/mol
Exact Mass529.24
IUPAC Name2-[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
SMILESC=C(C)C(=O)NCCOC(=O)C(C)CC(CC(CC1C(=O)N(c2ccccc2)C(=O)C1C)C(N)=O)C(=O)O
InChIInChI=1S/C27H35N3O8/c1-15(2)23(32)29-10-11-38-27(37)16(3)12-19(26(35)36)13-18(22(28)31)14-21-17(4)24(33)30(25(21)34)20-8-6-5-7-9-20/h5-9,16-19,21H,1,10-14H2,2-4H3,(H2,28,31)(H,29,32)(H,35,36)
InChIKeyBNTIUOIXLLVKEP-UHFFFAOYSA-N
XLogP1.66
TPSA173.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)NCCOC(=O)C(C)CC(CC(CC1C(=O)N(c2ccccc2)C(=O)C1C)C(N)=O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is BNTIUOIXLLVKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O8/c1-15(2)23(32)29-10-11-38-27(37)16(3)12-19(26(35)36)13-18(22(28)31)14-21-17(4)24(33)30(25(21)34)20-8-6-5-7-9-20/h5-9,16-19,21H,1,10-14H2,2-4H3,(H2,28,31)(H,29,32)(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 529.59 g/mol, XLogP of 1.66, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130192837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).