6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C36H44N6O4 — CID 74960707

IUPAC6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCCC(N)C(=O)NC1C(=O)N2C(CCC1CNC(=O)NCc1ccccc1)CCC2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H44N6O4/c1-2-29(37)33(43)41-32-27(23-39-36(46)38-22-24-12-6-3-7-13-24)18-19-28-20-21-30(42(28)35(32)45)34(44)40-31(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,27-32H,2,18-23,37H2,1H3,(H,40,44)(H,41,43)(H2,38,39,46)
InChIKeyIHWAHCOLVXAEFK-UHFFFAOYSA-N
MW624.79 g/mol
LogP3.38
Rot. Bonds11

About 6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 74960707) has the molecular formula C36H44N6O4 and a molecular weight of 624.79 g/mol. Its IUPAC name is 6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID74960707
Molecular FormulaC36H44N6O4
Molecular Weight624.79 g/mol
Exact Mass624.34
IUPAC Name6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCCC(N)C(=O)NC1C(=O)N2C(CCC1CNC(=O)NCc1ccccc1)CCC2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H44N6O4/c1-2-29(37)33(43)41-32-27(23-39-36(46)38-22-24-12-6-3-7-13-24)18-19-28-20-21-30(42(28)35(32)45)34(44)40-31(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,27-32H,2,18-23,37H2,1H3,(H,40,44)(H,41,43)(H2,38,39,46)
InChIKeyIHWAHCOLVXAEFK-UHFFFAOYSA-N
XLogP3.38
TPSA145.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.79
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The IUPAC name of 6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 74960707) is 6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for 6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for 6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CCC(N)C(=O)NC1C(=O)N2C(CCC1CNC(=O)NCc1ccccc1)CCC2C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is IHWAHCOLVXAEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O4/c1-2-29(37)33(43)41-32-27(23-39-36(46)38-22-24-12-6-3-7-13-24)18-19-28-20-21-30(42(28)35(32)45)34(44)40-31(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,27-32H,2,18-23,37H2,1H3,(H,40,44)(H,41,43)(H2,38,39,46).
What are the key properties of 6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 624.79 g/mol, XLogP of 3.38, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 74960707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).