(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(ethylaminomethyl)-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]-N-[2-(4-methoxyphenyl)ethyl]-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)-N-benzhydryl-7-[2-(methylamino)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-(ethylaminomethyl)-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)-N-[2-(4-methoxyphenyl)ethyl]-7-[2-(methylamino)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

C152H217N25O19 — CID 158431299

About (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(ethylaminomethyl)-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]-N-[2-(4-methoxyphenyl)ethyl]-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)-N-benzhydryl-7-[2-(methylamino)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-(ethylaminomethyl)-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)-N-[2-(4-methoxyphenyl)ethyl]-7-[2-(methylamino)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)-6-[[(2S)-2-aminobutanoyl]amino]-7-(ethylaminomethyl)-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]-N-[2-(4-methoxyphenyl)ethyl]-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)-N-benzhydryl-7-[2-(methylamino)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-(ethylaminomethyl)-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)-N-[2-(4-methoxyphenyl)ethyl]-7-[2-(methylamino)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 (PubChem CID 158431299) has the molecular formula C152H217N25O19 and a molecular weight of 2698.56 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(ethylaminomethyl)-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]-N-[2-(4-methoxyphenyl)ethyl]-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)-N-benzhydryl-7-[2-(methylamino)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-(ethylaminomethyl)-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)-N-[2-(4-methoxyphenyl)ethyl]-7-[2-(methylamino)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.

Molecular Properties

• Compound Name: (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(ethylaminomethyl)-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]-N-[2-(4-methoxyphenyl)ethyl]-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)-N-benzhydryl-7-[2-(methylamino)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-(ethylaminomethyl)-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)-N-[2-(4-methoxyphenyl)ethyl]-7-[2-(methylamino)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
• PubChem CID: 158431299
• Molecular Formula: C152H217N25O19
• Molecular Weight: 2698.56 g/mol
• Exact Mass: 2696.68
• IUPAC Name: (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(ethylaminomethyl)-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]-N-[2-(4-methoxyphenyl)ethyl]-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)-N-benzhydryl-7-[2-(methylamino)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-(ethylaminomethyl)-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)-N-[2-(4-methoxyphenyl)ethyl]-7-[2-(methylamino)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
• SMILES: CCNC[C@H]1CC[C@H]2CC[C@@H](C(=O)NCCc3ccc(OC)cc3)N2C(=O)[C@H]1NC(=O)[C@@H](Cc1ccccc1)NC.CCNC[C@H]1CC[C@H]2CC[C@@H](C(=O)NCCc3ccc(OC)cc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC.CC[C@H](N)C(=O)N[C@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.CNCC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](Cc1ccccc1)NC.CNCC[C@H]1CC[C@H]2CC[C@@H](C(=O)NCCc3ccc(OC)cc3)N2C(=O)[C@H]1NC(=O)[C@@H](Cc1ccccc1)NC
• InChI: InChI=1S/C36H45N5O3.2C32H45N5O4.2C26H41N5O4/c1-37-23-22-28-18-19-29-20-21-31(35(43)39-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27)41(29)36(44)33(28)40-34(42)30(38-2)24-25-12-6-3-7-13-25;1-33-19-18-24-11-12-25-13-16-28(31(39)35-20-17-22-9-14-26(41-3)15-10-22)37(25)32(40)29(24)36-30(38)27(34-2)21-23-7-5-4-6-8-23;1-4-34-21-24-12-13-25-14-17-28(31(39)35-19-18-22-10-15-26(41-3)16-11-22)37(25)32(40)29(24)36-30(38)27(33-2)20-23-8-6-5-7-9-23;1-4-21(27)24(32)30-23-18(14-15-28-2)7-8-19-9-12-22(31(19)26(23)34)25(33)29-16-13-17-5-10-20(35-3)11-6-17;1-4-21(27)24(32)30-23-18(16-28-5-2)8-9-19-10-13-22(31(19)26(23)34)25(33)29-15-14-17-6-11-20(35-3)12-7-17/h3-17,28-33,37-38H,18-24H2,1-2H3,(H,39,43)(H,40,42);4-10,14-15,24-25,27-29,33-34H,11-13,16-21H2,1-3H3,(H,35,39)(H,36,38);5-11,15-16,24-25,27-29,33-34H,4,12-14,17-21H2,1-3H3,(H,35,39)(H,36,38);5-6,10-11,18-19,21-23,28H,4,7-9,12-16,27H2,1-3H3,(H,29,33)(H,30,32);6-7,11-12,18-19,21-23,28H,4-5,8-10,13-16,27H2,1-3H3,(H,29,33)(H,30,32)/t28-,29+,30-,31+,33+;2*24-,25+,27-,28+,29+;18-,19+,21+,22+,23-;18-,19+,21+,22+,23+/m11111/s1
• InChIKey: HBRNQYHQZFNWTD-LTGJKHQNSA-N
• XLogP: 9.59
• TPSA: 577.75 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 29
• Rotatable Bonds: 60
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2698.56
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(ethylaminomethyl)-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]-N-[2-(4-methoxyphenyl)ethyl]-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)-N-benzhydryl-7-[2-(methylamino)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-(ethylaminomethyl)-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)-N-[2-(4-methoxyphenyl)ethyl]-7-[2-(methylamino)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?

The IUPAC name of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(ethylaminomethyl)-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]-N-[2-(4-methoxyphenyl)ethyl]-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)-N-benzhydryl-7-[2-(methylamino)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-(ethylaminomethyl)-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)-N-[2-(4-methoxyphenyl)ethyl]-7-[2-(methylamino)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 (CID 158431299) is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(ethylaminomethyl)-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]-N-[2-(4-methoxyphenyl)ethyl]-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)-N-benzhydryl-7-[2-(methylamino)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-(ethylaminomethyl)-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)-N-[2-(4-methoxyphenyl)ethyl]-7-[2-(methylamino)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.

What is the SMILES notation for (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(ethylaminomethyl)-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]-N-[2-(4-methoxyphenyl)ethyl]-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)-N-benzhydryl-7-[2-(methylamino)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-(ethylaminomethyl)-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)-N-[2-(4-methoxyphenyl)ethyl]-7-[2-(methylamino)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?

The canonical SMILES for (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(ethylaminomethyl)-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]-N-[2-(4-methoxyphenyl)ethyl]-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)-N-benzhydryl-7-[2-(methylamino)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-(ethylaminomethyl)-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)-N-[2-(4-methoxyphenyl)ethyl]-7-[2-(methylamino)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 is CCNC[C@H]1CC[C@H]2CC[C@@H](C(=O)NCCc3ccc(OC)cc3)N2C(=O)[C@H]1NC(=O)[C@@H](Cc1ccccc1)NC.CCNC[C@H]1CC[C@H]2CC[C@@H](C(=O)NCCc3ccc(OC)cc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC.CC[C@H](N)C(=O)N[C@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.CNCC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](Cc1ccccc1)NC.CNCC[C@H]1CC[C@H]2CC[C@@H](C(=O)NCCc3ccc(OC)cc3)N2C(=O)[C@H]1NC(=O)[C@@H](Cc1ccccc1)NC.

What is the InChIKey of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(ethylaminomethyl)-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]-N-[2-(4-methoxyphenyl)ethyl]-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)-N-benzhydryl-7-[2-(methylamino)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-(ethylaminomethyl)-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)-N-[2-(4-methoxyphenyl)ethyl]-7-[2-(methylamino)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?

The InChIKey is HBRNQYHQZFNWTD-LTGJKHQNSA-N. The full InChI is InChI=1S/C36H45N5O3.2C32H45N5O4.2C26H41N5O4/c1-37-23-22-28-18-19-29-20-21-31(35(43)39-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27)41(29)36(44)33(28)40-34(42)30(38-2)24-25-12-6-3-7-13-25;1-33-19-18-24-11-12-25-13-16-28(31(39)35-20-17-22-9-14-26(41-3)15-10-22)37(25)32(40)29(24)36-30(38)27(34-2)21-23-7-5-4-6-8-23;1-4-34-21-24-12-13-25-14-17-28(31(39)35-19-18-22-10-15-26(41-3)16-11-22)37(25)32(40)29(24)36-30(38)27(33-2)20-23-8-6-5-7-9-23;1-4-21(27)24(32)30-23-18(14-15-28-2)7-8-19-9-12-22(31(19)26(23)34)25(33)29-16-13-17-5-10-20(35-3)11-6-17;1-4-21(27)24(32)30-23-18(16-28-5-2)8-9-19-10-13-22(31(19)26(23)34)25(33)29-15-14-17-6-11-20(35-3)12-7-17/h3-17,28-33,37-38H,18-24H2,1-2H3,(H,39,43)(H,40,42);4-10,14-15,24-25,27-29,33-34H,11-13,16-21H2,1-3H3,(H,35,39)(H,36,38);5-11,15-16,24-25,27-29,33-34H,4,12-14,17-21H2,1-3H3,(H,35,39)(H,36,38);5-6,10-11,18-19,21-23,28H,4,7-9,12-16,27H2,1-3H3,(H,29,33)(H,30,32);6-7,11-12,18-19,21-23,28H,4-5,8-10,13-16,27H2,1-3H3,(H,29,33)(H,30,32)/t28-,29+,30-,31+,33+;2*24-,25+,27-,28+,29+;18-,19+,21+,22+,23-;18-,19+,21+,22+,23+/m11111/s1.

What are the key properties of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(ethylaminomethyl)-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]-N-[2-(4-methoxyphenyl)ethyl]-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)-N-benzhydryl-7-[2-(methylamino)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-(ethylaminomethyl)-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)-N-[2-(4-methoxyphenyl)ethyl]-7-[2-(methylamino)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)-6-[[(2S)-2-aminobutanoyl]amino]-7-(ethylaminomethyl)-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]-N-[2-(4-methoxyphenyl)ethyl]-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)-N-benzhydryl-7-[2-(methylamino)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-(ethylaminomethyl)-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)-N-[2-(4-methoxyphenyl)ethyl]-7-[2-(methylamino)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 has a molecular weight of 2698.56 g/mol, XLogP of 9.59, 60 rotatable bonds, 20 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-(ethylaminomethyl)-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]-N-[2-(4-methoxyphenyl)ethyl]-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)-N-benzhydryl-7-[2-(methylamino)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-(ethylaminomethyl)-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)-N-[2-(4-methoxyphenyl)ethyl]-7-[2-(methylamino)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 is sourced from PubChem (CID 158431299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).