4-but-3-enoyl-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-hydroxypropyl)-3,5-dihydro-1,4-benzodiazepin-2-one;ethane;2-methylpent-2-ene

C36H49N3O4 — CID 142131548

IUPAC4-but-3-enoyl-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-hydroxypropyl)-3,5-dihydro-1,4-benzodiazepin-2-one;ethane;2-methylpent-2-ene
SMILESC=CCC(=O)N1CC(=O)N(Cc2ccc(C(=O)N3CC=CC3)cc2)c2cc(CCCO)ccc2C1.CC.CCC=C(C)C
InChIInChI=1S/C28H31N3O4.C6H12.C2H6/c1-2-6-26(33)30-19-24-13-8-21(7-5-16-32)17-25(24)31(27(34)20-30)18-22-9-11-23(12-10-22)28(35)29-14-3-4-15-29;1-4-5-6(2)3;1-2/h2-4,8-13,17,32H,1,5-7,14-16,18-20H2;5H,4H2,1-3H3;1-2H3
InChIKeyGFZYSTODSDCKGE-UHFFFAOYSA-N
MW587.81 g/mol
LogP6.46
Rot. Bonds9

About 4-but-3-enoyl-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-hydroxypropyl)-3,5-dihydro-1,4-benzodiazepin-2-one;ethane;2-methylpent-2-ene

4-but-3-enoyl-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-hydroxypropyl)-3,5-dihydro-1,4-benzodiazepin-2-one;ethane;2-methylpent-2-ene (PubChem CID 142131548) has the molecular formula C36H49N3O4 and a molecular weight of 587.81 g/mol. Its IUPAC name is 4-but-3-enoyl-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-hydroxypropyl)-3,5-dihydro-1,4-benzodiazepin-2-one;ethane;2-methylpent-2-ene.

Molecular Properties

Compound Name4-but-3-enoyl-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-hydroxypropyl)-3,5-dihydro-1,4-benzodiazepin-2-one;ethane;2-methylpent-2-ene
PubChem CID142131548
Molecular FormulaC36H49N3O4
Molecular Weight587.81 g/mol
Exact Mass587.37
IUPAC Name4-but-3-enoyl-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-hydroxypropyl)-3,5-dihydro-1,4-benzodiazepin-2-one;ethane;2-methylpent-2-ene
SMILESC=CCC(=O)N1CC(=O)N(Cc2ccc(C(=O)N3CC=CC3)cc2)c2cc(CCCO)ccc2C1.CC.CCC=C(C)C
InChIInChI=1S/C28H31N3O4.C6H12.C2H6/c1-2-6-26(33)30-19-24-13-8-21(7-5-16-32)17-25(24)31(27(34)20-30)18-22-9-11-23(12-10-22)28(35)29-14-3-4-15-29;1-4-5-6(2)3;1-2/h2-4,8-13,17,32H,1,5-7,14-16,18-20H2;5H,4H2,1-3H3;1-2H3
InChIKeyGFZYSTODSDCKGE-UHFFFAOYSA-N
XLogP6.46
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enoyl-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-hydroxypropyl)-3,5-dihydro-1,4-benzodiazepin-2-one;ethane;2-methylpent-2-ene?
The IUPAC name of 4-but-3-enoyl-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-hydroxypropyl)-3,5-dihydro-1,4-benzodiazepin-2-one;ethane;2-methylpent-2-ene (CID 142131548) is 4-but-3-enoyl-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-hydroxypropyl)-3,5-dihydro-1,4-benzodiazepin-2-one;ethane;2-methylpent-2-ene.
What is the SMILES notation for 4-but-3-enoyl-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-hydroxypropyl)-3,5-dihydro-1,4-benzodiazepin-2-one;ethane;2-methylpent-2-ene?
The canonical SMILES for 4-but-3-enoyl-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-hydroxypropyl)-3,5-dihydro-1,4-benzodiazepin-2-one;ethane;2-methylpent-2-ene is C=CCC(=O)N1CC(=O)N(Cc2ccc(C(=O)N3CC=CC3)cc2)c2cc(CCCO)ccc2C1.CC.CCC=C(C)C.
What is the InChIKey of 4-but-3-enoyl-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-hydroxypropyl)-3,5-dihydro-1,4-benzodiazepin-2-one;ethane;2-methylpent-2-ene?
The InChIKey is GFZYSTODSDCKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4.C6H12.C2H6/c1-2-6-26(33)30-19-24-13-8-21(7-5-16-32)17-25(24)31(27(34)20-30)18-22-9-11-23(12-10-22)28(35)29-14-3-4-15-29;1-4-5-6(2)3;1-2/h2-4,8-13,17,32H,1,5-7,14-16,18-20H2;5H,4H2,1-3H3;1-2H3.
What are the key properties of 4-but-3-enoyl-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-hydroxypropyl)-3,5-dihydro-1,4-benzodiazepin-2-one;ethane;2-methylpent-2-ene?
4-but-3-enoyl-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-hydroxypropyl)-3,5-dihydro-1,4-benzodiazepin-2-one;ethane;2-methylpent-2-ene has a molecular weight of 587.81 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enoyl-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-(3-hydroxypropyl)-3,5-dihydro-1,4-benzodiazepin-2-one;ethane;2-methylpent-2-ene is sourced from PubChem (CID 142131548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).