(10aR)-N-benzhydryl-3-butanoyl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;methanamine

C31H43N5O4 — CID 145496822

About (10aR)-N-benzhydryl-3-butanoyl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;methanamine

(10aR)-N-benzhydryl-3-butanoyl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;methanamine (PubChem CID 145496822) has the molecular formula C31H43N5O4 and a molecular weight of 549.72 g/mol. Its IUPAC name is (10aR)-N-benzhydryl-3-butanoyl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;methanamine.

Molecular Properties

• Compound Name: (10aR)-N-benzhydryl-3-butanoyl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;methanamine
• PubChem CID: 145496822
• Molecular Formula: C31H43N5O4
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.33
• IUPAC Name: (10aR)-N-benzhydryl-3-butanoyl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;methanamine
• SMILES: CCCC(=O)N1CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)C(NC(=O)CC)C1.CN
• InChI: InChI=1S/C30H38N4O4.CH5N/c1-3-11-27(36)33-19-18-23-16-17-25(34(23)30(38)24(20-33)31-26(35)4-2)29(37)32-28(21-12-7-5-8-13-21)22-14-9-6-10-15-22;1-2/h5-10,12-15,23-25,28H,3-4,11,16-20H2,1-2H3,(H,31,35)(H,32,37);2H2,1H3/t23-,24?,25?;/m1./s1
• InChIKey: XQQPAAIIXLCHHN-UGMYRCGCSA-N
• XLogP: 2.75
• TPSA: 124.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (10aR)-N-benzhydryl-3-butanoyl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;methanamine?

The IUPAC name of (10aR)-N-benzhydryl-3-butanoyl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;methanamine (CID 145496822) is (10aR)-N-benzhydryl-3-butanoyl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;methanamine.

What is the SMILES notation for (10aR)-N-benzhydryl-3-butanoyl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;methanamine?

The canonical SMILES for (10aR)-N-benzhydryl-3-butanoyl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;methanamine is CCCC(=O)N1CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)C(NC(=O)CC)C1.CN.

What is the InChIKey of (10aR)-N-benzhydryl-3-butanoyl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;methanamine?

The InChIKey is XQQPAAIIXLCHHN-UGMYRCGCSA-N. The full InChI is InChI=1S/C30H38N4O4.CH5N/c1-3-11-27(36)33-19-18-23-16-17-25(34(23)30(38)24(20-33)31-26(35)4-2)29(37)32-28(21-12-7-5-8-13-21)22-14-9-6-10-15-22;1-2/h5-10,12-15,23-25,28H,3-4,11,16-20H2,1-2H3,(H,31,35)(H,32,37);2H2,1H3/t23-,24?,25?;/m1./s1.

What are the key properties of (10aR)-N-benzhydryl-3-butanoyl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;methanamine?

(10aR)-N-benzhydryl-3-butanoyl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;methanamine has a molecular weight of 549.72 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10aR)-N-benzhydryl-3-butanoyl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;methanamine is sourced from PubChem (CID 145496822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).