(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-N-benzhydryl-7-[[benzyl(methyl)amino]methyl]-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-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C179H239N25O19 — CID 162045285

About (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-N-benzhydryl-7-[[benzyl(methyl)amino]methyl]-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-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-N-benzhydryl-7-[[benzyl(methyl)amino]methyl]-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-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 162045285) has the molecular formula C179H239N25O19 and a molecular weight of 3045.04 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-N-benzhydryl-7-[[benzyl(methyl)amino]methyl]-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-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)butanoyl]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)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-N-benzhydryl-7-[[benzyl(methyl)amino]methyl]-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-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 162045285
• Molecular Formula: C179H239N25O19
• Molecular Weight: 3045.04 g/mol
• Exact Mass: 3042.85
• IUPAC Name: (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-N-benzhydryl-7-[[benzyl(methyl)amino]methyl]-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-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CC[C@@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(C)Cc1ccccc1)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN(C)Cc1ccccc1)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(C)Cc1ccccc1)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN(C)Cc1ccccc1)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(C)Cc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H49N5O3.C39H51N5O4.2C33H47N5O4.C32H45N5O4/c1-43-36(27-30-15-7-3-8-16-30)40(48)45-39-34(29-46(2)28-31-17-9-4-10-18-31)23-24-35-25-26-37(47(35)42(39)50)41(49)44-38(32-19-11-5-12-20-32)33-21-13-6-14-22-33;1-40-34(26-29-10-6-4-7-11-29)37(45)42-36-31(23-25-43(2)27-30-12-8-5-9-13-30)16-17-32-18-21-35(44(32)39(36)47)38(46)41-24-22-28-14-19-33(48-3)20-15-28;1-5-28(34-2)31(39)36-30-25(22-37(3)21-24-9-7-6-8-10-24)13-14-26-15-18-29(38(26)33(30)41)32(40)35-20-19-23-11-16-27(42-4)17-12-23;1-4-28(34)31(39)36-30-25(19-21-37(2)22-24-8-6-5-7-9-24)12-13-26-14-17-29(38(26)33(30)41)32(40)35-20-18-23-10-15-27(42-3)16-11-23;1-4-27(33)30(38)35-29-24(21-36(2)20-23-8-6-5-7-9-23)12-13-25-14-17-28(37(25)32(29)40)31(39)34-19-18-22-10-15-26(41-3)16-11-22/h3-22,34-39,43H,23-29H2,1-2H3,(H,44,49)(H,45,48);4-15,19-20,31-32,34-36,40H,16-18,21-27H2,1-3H3,(H,41,46)(H,42,45);6-12,16-17,25-26,28-30,34H,5,13-15,18-22H2,1-4H3,(H,35,40)(H,36,39);5-11,15-16,25-26,28-30H,4,12-14,17-22,34H2,1-3H3,(H,35,40)(H,36,39);5-11,15-16,24-25,27-29H,4,12-14,17-21,33H2,1-3H3,(H,34,39)(H,35,38)/t34-,35+,36-,37+,39+;31-,32+,34-,35+,36+;25-,26+,28-,29+,30+;25-,26+,28+,29+,30+;24-,25+,27+,28+,29+/m11111/s1
• InChIKey: YXUNNAPNHOESPH-VBXFXRKLSA-N
• XLogP: 17.15
• TPSA: 533.80 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 66
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3045.04
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-N-benzhydryl-7-[[benzyl(methyl)amino]methyl]-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-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)butanoyl]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)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-N-benzhydryl-7-[[benzyl(methyl)amino]methyl]-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-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 162045285) is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-N-benzhydryl-7-[[benzyl(methyl)amino]methyl]-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-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)butanoyl]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)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-N-benzhydryl-7-[[benzyl(methyl)amino]methyl]-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-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)butanoyl]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)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-N-benzhydryl-7-[[benzyl(methyl)amino]methyl]-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-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CC[C@@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(C)Cc1ccccc1)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN(C)Cc1ccccc1)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(C)Cc1ccccc1)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN(C)Cc1ccccc1)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(C)Cc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-N-benzhydryl-7-[[benzyl(methyl)amino]methyl]-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-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is YXUNNAPNHOESPH-VBXFXRKLSA-N. The full InChI is InChI=1S/C42H49N5O3.C39H51N5O4.2C33H47N5O4.C32H45N5O4/c1-43-36(27-30-15-7-3-8-16-30)40(48)45-39-34(29-46(2)28-31-17-9-4-10-18-31)23-24-35-25-26-37(47(35)42(39)50)41(49)44-38(32-19-11-5-12-20-32)33-21-13-6-14-22-33;1-40-34(26-29-10-6-4-7-11-29)37(45)42-36-31(23-25-43(2)27-30-12-8-5-9-13-30)16-17-32-18-21-35(44(32)39(36)47)38(46)41-24-22-28-14-19-33(48-3)20-15-28;1-5-28(34-2)31(39)36-30-25(22-37(3)21-24-9-7-6-8-10-24)13-14-26-15-18-29(38(26)33(30)41)32(40)35-20-19-23-11-16-27(42-4)17-12-23;1-4-28(34)31(39)36-30-25(19-21-37(2)22-24-8-6-5-7-9-24)12-13-26-14-17-29(38(26)33(30)41)32(40)35-20-18-23-10-15-27(42-3)16-11-23;1-4-27(33)30(38)35-29-24(21-36(2)20-23-8-6-5-7-9-23)12-13-25-14-17-28(37(25)32(29)40)31(39)34-19-18-22-10-15-26(41-3)16-11-22/h3-22,34-39,43H,23-29H2,1-2H3,(H,44,49)(H,45,48);4-15,19-20,31-32,34-36,40H,16-18,21-27H2,1-3H3,(H,41,46)(H,42,45);6-12,16-17,25-26,28-30,34H,5,13-15,18-22H2,1-4H3,(H,35,40)(H,36,39);5-11,15-16,25-26,28-30H,4,12-14,17-22,34H2,1-3H3,(H,35,40)(H,36,39);5-11,15-16,24-25,27-29H,4,12-14,17-21,33H2,1-3H3,(H,34,39)(H,35,38)/t34-,35+,36-,37+,39+;31-,32+,34-,35+,36+;25-,26+,28-,29+,30+;25-,26+,28+,29+,30+;24-,25+,27+,28+,29+/m11111/s1.

What are the key properties of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-N-benzhydryl-7-[[benzyl(methyl)amino]methyl]-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-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-N-benzhydryl-7-[[benzyl(methyl)amino]methyl]-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-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 3045.04 g/mol, XLogP of 17.15, 66 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;(3S,6S,7R,9aS)-N-benzhydryl-7-[[benzyl(methyl)amino]methyl]-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-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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-[[benzyl(methyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 162045285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).