(3S,6S,7R,9aS)-7-(2-aminoethyl)-N-benzhydryl-6-[[(2S)-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)-N-benzhydryl-7-[2-(benzylamino)ethyl]-6-[[(2S)-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)-N-benzhydryl-7-[(benzylcarbamothioylamino)methyl]-6-[[(2S)-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)-N-benzhydryl-7-(2-hydroxyethyl)-6-[[(2S)-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)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-(methylamino)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C165H217N25O16S — CID 161207996

About (3S,6S,7R,9aS)-7-(2-aminoethyl)-N-benzhydryl-6-[[(2S)-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)-N-benzhydryl-7-[2-(benzylamino)ethyl]-6-[[(2S)-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)-N-benzhydryl-7-[(benzylcarbamothioylamino)methyl]-6-[[(2S)-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)-N-benzhydryl-7-(2-hydroxyethyl)-6-[[(2S)-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)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-(methylamino)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,7R,9aS)-7-(2-aminoethyl)-N-benzhydryl-6-[[(2S)-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)-N-benzhydryl-7-[2-(benzylamino)ethyl]-6-[[(2S)-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)-N-benzhydryl-7-[(benzylcarbamothioylamino)methyl]-6-[[(2S)-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)-N-benzhydryl-7-(2-hydroxyethyl)-6-[[(2S)-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)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-(methylamino)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 161207996) has the molecular formula C165H217N25O16S and a molecular weight of 2838.78 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-7-(2-aminoethyl)-N-benzhydryl-6-[[(2S)-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)-N-benzhydryl-7-[2-(benzylamino)ethyl]-6-[[(2S)-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)-N-benzhydryl-7-[(benzylcarbamothioylamino)methyl]-6-[[(2S)-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)-N-benzhydryl-7-(2-hydroxyethyl)-6-[[(2S)-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)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-(methylamino)ethyl]-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-(2-aminoethyl)-N-benzhydryl-6-[[(2S)-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)-N-benzhydryl-7-[2-(benzylamino)ethyl]-6-[[(2S)-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)-N-benzhydryl-7-[(benzylcarbamothioylamino)methyl]-6-[[(2S)-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)-N-benzhydryl-7-(2-hydroxyethyl)-6-[[(2S)-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)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-(methylamino)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 161207996
• Molecular Formula: C165H217N25O16S
• Molecular Weight: 2838.78 g/mol
• Exact Mass: 2836.67
• IUPAC Name: (3S,6S,7R,9aS)-7-(2-aminoethyl)-N-benzhydryl-6-[[(2S)-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)-N-benzhydryl-7-[2-(benzylamino)ethyl]-6-[[(2S)-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)-N-benzhydryl-7-[(benzylcarbamothioylamino)methyl]-6-[[(2S)-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)-N-benzhydryl-7-(2-hydroxyethyl)-6-[[(2S)-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)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-(methylamino)ethyl]-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]1CCNCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=S)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.CC[C@H](NC)C(=O)N[C@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.CC[C@H](NC)C(=O)N[C@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H46N6O3S.C37H47N5O3.C31H43N5O3.C30H41N5O3.C30H40N4O4/c1-3-30(38-2)34(44)42-33-28(24-40-37(47)39-23-25-13-7-4-8-14-25)19-20-29-21-22-31(43(29)36(33)46)35(45)41-32(26-15-9-5-10-16-26)27-17-11-6-12-18-27;1-3-31(38-2)35(43)41-34-29(23-24-39-25-26-13-7-4-8-14-26)19-20-30-21-22-32(42(30)37(34)45)36(44)40-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28;1-4-25(33-3)29(37)35-28-23(19-20-32-2)15-16-24-17-18-26(36(24)31(28)39)30(38)34-27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;1-3-24(32-2)28(36)34-27-22(18-19-31)14-15-23-16-17-25(35(23)30(27)38)29(37)33-26(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-3-24(31-2)28(36)33-27-22(18-19-35)14-15-23-16-17-25(34(23)30(27)38)29(37)32-26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-18,28-33,38H,3,19-24H2,1-2H3,(H,41,45)(H,42,44)(H2,39,40,47);4-18,29-34,38-39H,3,19-25H2,1-2H3,(H,40,44)(H,41,43);5-14,23-28,32-33H,4,15-20H2,1-3H3,(H,34,38)(H,35,37);4-13,22-27,32H,3,14-19,31H2,1-2H3,(H,33,37)(H,34,36);4-13,22-27,31,35H,3,14-19H2,1-2H3,(H,32,37)(H,33,36)/t28-,29+,30+,31+,33+;29-,30+,31+,32+,34+;23-,24+,25+,26+,28-;22-,23+,24+,25+,27-;22-,23+,24+,25+,27+/m11111/s1
• InChIKey: UVVZRMNTSCOMEP-FDVGDEOXSA-N
• XLogP: 15.91
• TPSA: 547.07 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 25
• Rotatable Bonds: 56
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2838.78
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-7-(2-aminoethyl)-N-benzhydryl-6-[[(2S)-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)-N-benzhydryl-7-[2-(benzylamino)ethyl]-6-[[(2S)-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)-N-benzhydryl-7-[(benzylcarbamothioylamino)methyl]-6-[[(2S)-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)-N-benzhydryl-7-(2-hydroxyethyl)-6-[[(2S)-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)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-(methylamino)ethyl]-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-(2-aminoethyl)-N-benzhydryl-6-[[(2S)-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)-N-benzhydryl-7-[2-(benzylamino)ethyl]-6-[[(2S)-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)-N-benzhydryl-7-[(benzylcarbamothioylamino)methyl]-6-[[(2S)-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)-N-benzhydryl-7-(2-hydroxyethyl)-6-[[(2S)-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)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-(methylamino)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 161207996) is (3S,6S,7R,9aS)-7-(2-aminoethyl)-N-benzhydryl-6-[[(2S)-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)-N-benzhydryl-7-[2-(benzylamino)ethyl]-6-[[(2S)-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)-N-benzhydryl-7-[(benzylcarbamothioylamino)methyl]-6-[[(2S)-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)-N-benzhydryl-7-(2-hydroxyethyl)-6-[[(2S)-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)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-(methylamino)ethyl]-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-(2-aminoethyl)-N-benzhydryl-6-[[(2S)-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)-N-benzhydryl-7-[2-(benzylamino)ethyl]-6-[[(2S)-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)-N-benzhydryl-7-[(benzylcarbamothioylamino)methyl]-6-[[(2S)-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)-N-benzhydryl-7-(2-hydroxyethyl)-6-[[(2S)-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)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-(methylamino)ethyl]-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-(2-aminoethyl)-N-benzhydryl-6-[[(2S)-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)-N-benzhydryl-7-[2-(benzylamino)ethyl]-6-[[(2S)-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)-N-benzhydryl-7-[(benzylcarbamothioylamino)methyl]-6-[[(2S)-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)-N-benzhydryl-7-(2-hydroxyethyl)-6-[[(2S)-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)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-(methylamino)ethyl]-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]1CCNCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=S)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.CC[C@H](NC)C(=O)N[C@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.CC[C@H](NC)C(=O)N[C@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of (3S,6S,7R,9aS)-7-(2-aminoethyl)-N-benzhydryl-6-[[(2S)-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)-N-benzhydryl-7-[2-(benzylamino)ethyl]-6-[[(2S)-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)-N-benzhydryl-7-[(benzylcarbamothioylamino)methyl]-6-[[(2S)-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)-N-benzhydryl-7-(2-hydroxyethyl)-6-[[(2S)-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)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-(methylamino)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is UVVZRMNTSCOMEP-FDVGDEOXSA-N. The full InChI is InChI=1S/C37H46N6O3S.C37H47N5O3.C31H43N5O3.C30H41N5O3.C30H40N4O4/c1-3-30(38-2)34(44)42-33-28(24-40-37(47)39-23-25-13-7-4-8-14-25)19-20-29-21-22-31(43(29)36(33)46)35(45)41-32(26-15-9-5-10-16-26)27-17-11-6-12-18-27;1-3-31(38-2)35(43)41-34-29(23-24-39-25-26-13-7-4-8-14-26)19-20-30-21-22-32(42(30)37(34)45)36(44)40-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28;1-4-25(33-3)29(37)35-28-23(19-20-32-2)15-16-24-17-18-26(36(24)31(28)39)30(38)34-27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;1-3-24(32-2)28(36)34-27-22(18-19-31)14-15-23-16-17-25(35(23)30(27)38)29(37)33-26(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-3-24(31-2)28(36)33-27-22(18-19-35)14-15-23-16-17-25(34(23)30(27)38)29(37)32-26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-18,28-33,38H,3,19-24H2,1-2H3,(H,41,45)(H,42,44)(H2,39,40,47);4-18,29-34,38-39H,3,19-25H2,1-2H3,(H,40,44)(H,41,43);5-14,23-28,32-33H,4,15-20H2,1-3H3,(H,34,38)(H,35,37);4-13,22-27,32H,3,14-19,31H2,1-2H3,(H,33,37)(H,34,36);4-13,22-27,31,35H,3,14-19H2,1-2H3,(H,32,37)(H,33,36)/t28-,29+,30+,31+,33+;29-,30+,31+,32+,34+;23-,24+,25+,26+,28-;22-,23+,24+,25+,27-;22-,23+,24+,25+,27+/m11111/s1.

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

(3S,6S,7R,9aS)-7-(2-aminoethyl)-N-benzhydryl-6-[[(2S)-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)-N-benzhydryl-7-[2-(benzylamino)ethyl]-6-[[(2S)-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)-N-benzhydryl-7-[(benzylcarbamothioylamino)methyl]-6-[[(2S)-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)-N-benzhydryl-7-(2-hydroxyethyl)-6-[[(2S)-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)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-(methylamino)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 2838.78 g/mol, XLogP of 15.91, 56 rotatable bonds, 21 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-7-(2-aminoethyl)-N-benzhydryl-6-[[(2S)-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)-N-benzhydryl-7-[2-(benzylamino)ethyl]-6-[[(2S)-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)-N-benzhydryl-7-[(benzylcarbamothioylamino)methyl]-6-[[(2S)-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)-N-benzhydryl-7-(2-hydroxyethyl)-6-[[(2S)-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)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-7-[2-(methylamino)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 161207996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).