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

C22H32N4O4 — CID 45488435

IUPAC2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-4-methylpentanamide
SMILESCCCCNC(=O)C(CC(C)C)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1C
InChIInChI=1S/C22H32N4O4/c1-6-7-10-23-21(29)19(11-13(2)3)26-14(4)20(28)25-18-9-8-16(24-15(5)27)12-17(18)22(26)30/h8-9,12-14,19H,6-7,10-11H2,1-5H3,(H,23,29)(H,24,27)(H,25,28)/t14-,19?/m0/s1
InChIKeyHDPHPPBHGKAPBY-KTQQKIMGSA-N
MW416.52 g/mol
LogP2.76
Rot. Bonds8

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

2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-4-methylpentanamide (PubChem CID 45488435) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-4-methylpentanamide.

Molecular Properties

Compound Name2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-4-methylpentanamide
PubChem CID45488435
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-4-methylpentanamide
SMILESCCCCNC(=O)C(CC(C)C)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1C
InChIInChI=1S/C22H32N4O4/c1-6-7-10-23-21(29)19(11-13(2)3)26-14(4)20(28)25-18-9-8-16(24-15(5)27)12-17(18)22(26)30/h8-9,12-14,19H,6-7,10-11H2,1-5H3,(H,23,29)(H,24,27)(H,25,28)/t14-,19?/m0/s1
InChIKeyHDPHPPBHGKAPBY-KTQQKIMGSA-N
XLogP2.76
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-4-methylpentanamide?
The IUPAC name of 2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-4-methylpentanamide (CID 45488435) is 2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-4-methylpentanamide.
What is the SMILES notation for 2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-4-methylpentanamide?
The canonical SMILES for 2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-4-methylpentanamide is CCCCNC(=O)C(CC(C)C)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1C.
What is the InChIKey of 2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-4-methylpentanamide?
The InChIKey is HDPHPPBHGKAPBY-KTQQKIMGSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-6-7-10-23-21(29)19(11-13(2)3)26-14(4)20(28)25-18-9-8-16(24-15(5)27)12-17(18)22(26)30/h8-9,12-14,19H,6-7,10-11H2,1-5H3,(H,23,29)(H,24,27)(H,25,28)/t14-,19?/m0/s1.
What are the key properties of 2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-4-methylpentanamide?
2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-4-methylpentanamide has a molecular weight of 416.52 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-7-acetamido-3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-butyl-4-methylpentanamide is sourced from PubChem (CID 45488435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).