(3S,6S,7R,9aS)-7-(acetamidomethyl)-N-benzhydryl-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C36H43N5O4 — CID 59542051

About (3S,6S,7R,9aS)-7-(acetamidomethyl)-N-benzhydryl-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,7R,9aS)-7-(acetamidomethyl)-N-benzhydryl-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 59542051) has the molecular formula C36H43N5O4 and a molecular weight of 609.77 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-7-(acetamidomethyl)-N-benzhydryl-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,7R,9aS)-7-(acetamidomethyl)-N-benzhydryl-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 59542051
• Molecular Formula: C36H43N5O4
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.33
• IUPAC Name: (3S,6S,7R,9aS)-7-(acetamidomethyl)-N-benzhydryl-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(C)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H43N5O4/c1-24(42)38-23-28-18-19-29-20-21-31(35(44)39-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27)41(29)36(45)33(28)40-34(43)30(37-2)22-25-12-6-3-7-13-25/h3-17,28-33,37H,18-23H2,1-2H3,(H,38,42)(H,39,44)(H,40,43)/t28-,29+,30-,31+,33+/m1/s1
• InChIKey: YUBDNOVLWSOYSD-UHHVIOASSA-N
• XLogP: 3.11
• TPSA: 119.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-7-(acetamidomethyl)-N-benzhydryl-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The IUPAC name of (3S,6S,7R,9aS)-7-(acetamidomethyl)-N-benzhydryl-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 59542051) is (3S,6S,7R,9aS)-7-(acetamidomethyl)-N-benzhydryl-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

What is the SMILES notation for (3S,6S,7R,9aS)-7-(acetamidomethyl)-N-benzhydryl-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The canonical SMILES for (3S,6S,7R,9aS)-7-(acetamidomethyl)-N-benzhydryl-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(C)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of (3S,6S,7R,9aS)-7-(acetamidomethyl)-N-benzhydryl-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is YUBDNOVLWSOYSD-UHHVIOASSA-N. The full InChI is InChI=1S/C36H43N5O4/c1-24(42)38-23-28-18-19-29-20-21-31(35(44)39-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27)41(29)36(45)33(28)40-34(43)30(37-2)22-25-12-6-3-7-13-25/h3-17,28-33,37H,18-23H2,1-2H3,(H,38,42)(H,39,44)(H,40,43)/t28-,29+,30-,31+,33+/m1/s1.

What are the key properties of (3S,6S,7R,9aS)-7-(acetamidomethyl)-N-benzhydryl-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

(3S,6S,7R,9aS)-7-(acetamidomethyl)-N-benzhydryl-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 609.77 g/mol, XLogP of 3.11, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-7-(acetamidomethyl)-N-benzhydryl-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 59542051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).