(2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C31H45BrN4O6 — CID 155038686

IUPAC(2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCN[C@@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)ON1C(=O)CCC1=O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(Br)c1
InChIInChI=1S/C31H45BrN4O6/c1-18(2)22(16-19(3)29(41)42-36-23(37)14-15-24(36)38)35(10)28(40)26(30(4,5)6)34-27(39)25(33-9)31(7,8)20-12-11-13-21(32)17-20/h11-13,16-18,22,25-26,33H,14-15H2,1-10H3,(H,34,39)/b19-16+/t22-,25+,26?/m1/s1
InChIKeyLVGMHFHDCQXMPK-ZUABYHMASA-N
MW649.63 g/mol
LogP3.88
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

(2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 155038686) has the molecular formula C31H45BrN4O6 and a molecular weight of 649.63 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID155038686
Molecular FormulaC31H45BrN4O6
Molecular Weight649.63 g/mol
Exact Mass648.25
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCN[C@@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)ON1C(=O)CCC1=O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(Br)c1
InChIInChI=1S/C31H45BrN4O6/c1-18(2)22(16-19(3)29(41)42-36-23(37)14-15-24(36)38)35(10)28(40)26(30(4,5)6)34-27(39)25(33-9)31(7,8)20-12-11-13-21(32)17-20/h11-13,16-18,22,25-26,33H,14-15H2,1-10H3,(H,34,39)/b19-16+/t22-,25+,26?/m1/s1
InChIKeyLVGMHFHDCQXMPK-ZUABYHMASA-N
XLogP3.88
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.63
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 155038686) is (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CN[C@@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)ON1C(=O)CCC1=O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(Br)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is LVGMHFHDCQXMPK-ZUABYHMASA-N. The full InChI is InChI=1S/C31H45BrN4O6/c1-18(2)22(16-19(3)29(41)42-36-23(37)14-15-24(36)38)35(10)28(40)26(30(4,5)6)34-27(39)25(33-9)31(7,8)20-12-11-13-21(32)17-20/h11-13,16-18,22,25-26,33H,14-15H2,1-10H3,(H,34,39)/b19-16+/t22-,25+,26?/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
(2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 649.63 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 155038686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).