(E)-2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butylpent-3-enamide

C21H28N4O4 — CID 45488889

IUPAC(E)-2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butylpent-3-enamide
SMILESC/C=C/C(C(=O)NCCCC)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1C
InChIInChI=1S/C21H28N4O4/c1-5-7-11-22-20(28)18(8-6-2)25-13(3)19(27)24-17-10-9-15(23-14(4)26)12-16(17)21(25)29/h6,8-10,12-13,18H,5,7,11H2,1-4H3,(H,22,28)(H,23,26)(H,24,27)/b8-6+/t13-,18?/m0/s1
InChIKeyTZYPTUPDVTXHCG-DIZDJHTDSA-N
MW400.48 g/mol
LogP2.29
Rot. Bonds7

About (E)-2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butylpent-3-enamide

(E)-2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butylpent-3-enamide (PubChem CID 45488889) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (E)-2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butylpent-3-enamide.

Molecular Properties

Compound Name(E)-2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butylpent-3-enamide
PubChem CID45488889
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(E)-2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butylpent-3-enamide
SMILESC/C=C/C(C(=O)NCCCC)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1C
InChIInChI=1S/C21H28N4O4/c1-5-7-11-22-20(28)18(8-6-2)25-13(3)19(27)24-17-10-9-15(23-14(4)26)12-16(17)21(25)29/h6,8-10,12-13,18H,5,7,11H2,1-4H3,(H,22,28)(H,23,26)(H,24,27)/b8-6+/t13-,18?/m0/s1
InChIKeyTZYPTUPDVTXHCG-DIZDJHTDSA-N
XLogP2.29
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butylpent-3-enamide?
The IUPAC name of (E)-2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butylpent-3-enamide (CID 45488889) is (E)-2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butylpent-3-enamide.
What is the SMILES notation for (E)-2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butylpent-3-enamide?
The canonical SMILES for (E)-2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butylpent-3-enamide is C/C=C/C(C(=O)NCCCC)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1C.
What is the InChIKey of (E)-2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butylpent-3-enamide?
The InChIKey is TZYPTUPDVTXHCG-DIZDJHTDSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-5-7-11-22-20(28)18(8-6-2)25-13(3)19(27)24-17-10-9-15(23-14(4)26)12-16(17)21(25)29/h6,8-10,12-13,18H,5,7,11H2,1-4H3,(H,22,28)(H,23,26)(H,24,27)/b8-6+/t13-,18?/m0/s1.
What are the key properties of (E)-2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butylpent-3-enamide?
(E)-2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butylpent-3-enamide has a molecular weight of 400.48 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butylpent-3-enamide is sourced from PubChem (CID 45488889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).