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

C148H200N24O19 — CID 161022536

About (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-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-(aminomethyl)-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)-7-(aminomethyl)-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-(aminomethyl)-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-benzhydryl-7-(2-hydroxyethyl)-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-(2-aminoethyl)-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-(aminomethyl)-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)-7-(aminomethyl)-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-(aminomethyl)-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-benzhydryl-7-(2-hydroxyethyl)-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 161022536) has the molecular formula C148H200N24O19 and a molecular weight of 2619.38 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-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-(aminomethyl)-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)-7-(aminomethyl)-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-(aminomethyl)-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-benzhydryl-7-(2-hydroxyethyl)-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-(2-aminoethyl)-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-(aminomethyl)-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)-7-(aminomethyl)-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-(aminomethyl)-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-benzhydryl-7-(2-hydroxyethyl)-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: 161022536
• Molecular Formula: C148H200N24O19
• Molecular Weight: 2619.38 g/mol
• Exact Mass: 2617.54
• IUPAC Name: (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-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-(aminomethyl)-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)-7-(aminomethyl)-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-(aminomethyl)-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-benzhydryl-7-(2-hydroxyethyl)-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: CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN)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)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]1CCO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN)CC[C@H]2C(=O)NCCc1ccc(OC)cc1
• InChI: InChI=1S/C35H42N4O4.C34H41N5O3.C30H41N5O4.C25H39N5O4.C24H37N5O4/c1-36-29(23-24-11-5-2-6-12-24)33(41)38-32-27(21-22-40)17-18-28-19-20-30(39(28)35(32)43)34(42)37-31(25-13-7-3-8-14-25)26-15-9-4-10-16-26;1-36-28(21-23-11-5-2-6-12-23)32(40)38-31-26(22-35)17-18-27-19-20-29(39(27)34(31)42)33(41)37-30(24-13-7-3-8-14-24)25-15-9-4-10-16-25;1-32-25(18-21-6-4-3-5-7-21)28(36)34-27-22(19-31)10-11-23-12-15-26(35(23)30(27)38)29(37)33-17-16-20-8-13-24(39-2)14-9-20;1-3-20(27)23(31)29-22-17(12-14-26)6-7-18-8-11-21(30(18)25(22)33)24(32)28-15-13-16-4-9-19(34-2)10-5-16;1-3-19(26)22(30)28-21-16(14-25)6-7-17-8-11-20(29(17)24(21)32)23(31)27-13-12-15-4-9-18(33-2)10-5-15/h2-16,27-32,36,40H,17-23H2,1H3,(H,37,42)(H,38,41);2-16,26-31,36H,17-22,35H2,1H3,(H,37,41)(H,38,40);3-9,13-14,22-23,25-27,32H,10-12,15-19,31H2,1-2H3,(H,33,37)(H,34,36);4-5,9-10,17-18,20-22H,3,6-8,11-15,26-27H2,1-2H3,(H,28,32)(H,29,31);4-5,9-10,16-17,19-21H,3,6-8,11-14,25-26H2,1-2H3,(H,27,31)(H,28,30)/t27-,28+,29-,30+,32+;26-,27+,28-,29+,31+;22-,23+,25-,26+,27+;17-,18+,20+,21+,22-;16-,17+,19+,20+,21+/m11111/s1
• InChIKey: TYOFUEYIIKOTIT-IAOMOHSPSA-N
• XLogP: 8.69
• TPSA: 632.68 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 28
• Rotatable Bonds: 51
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2619.38
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-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-(aminomethyl)-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)-7-(aminomethyl)-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-(aminomethyl)-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-benzhydryl-7-(2-hydroxyethyl)-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-(2-aminoethyl)-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-(aminomethyl)-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)-7-(aminomethyl)-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-(aminomethyl)-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-benzhydryl-7-(2-hydroxyethyl)-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 161022536) is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-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-(aminomethyl)-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)-7-(aminomethyl)-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-(aminomethyl)-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-benzhydryl-7-(2-hydroxyethyl)-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-(2-aminoethyl)-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-(aminomethyl)-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)-7-(aminomethyl)-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-(aminomethyl)-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-benzhydryl-7-(2-hydroxyethyl)-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-(2-aminoethyl)-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-(aminomethyl)-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)-7-(aminomethyl)-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-(aminomethyl)-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-benzhydryl-7-(2-hydroxyethyl)-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 CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN)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)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]1CCO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.

What is the InChIKey of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-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-(aminomethyl)-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)-7-(aminomethyl)-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-(aminomethyl)-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-benzhydryl-7-(2-hydroxyethyl)-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 TYOFUEYIIKOTIT-IAOMOHSPSA-N. The full InChI is InChI=1S/C35H42N4O4.C34H41N5O3.C30H41N5O4.C25H39N5O4.C24H37N5O4/c1-36-29(23-24-11-5-2-6-12-24)33(41)38-32-27(21-22-40)17-18-28-19-20-30(39(28)35(32)43)34(42)37-31(25-13-7-3-8-14-25)26-15-9-4-10-16-26;1-36-28(21-23-11-5-2-6-12-23)32(40)38-31-26(22-35)17-18-27-19-20-29(39(27)34(31)42)33(41)37-30(24-13-7-3-8-14-24)25-15-9-4-10-16-25;1-32-25(18-21-6-4-3-5-7-21)28(36)34-27-22(19-31)10-11-23-12-15-26(35(23)30(27)38)29(37)33-17-16-20-8-13-24(39-2)14-9-20;1-3-20(27)23(31)29-22-17(12-14-26)6-7-18-8-11-21(30(18)25(22)33)24(32)28-15-13-16-4-9-19(34-2)10-5-16;1-3-19(26)22(30)28-21-16(14-25)6-7-17-8-11-20(29(17)24(21)32)23(31)27-13-12-15-4-9-18(33-2)10-5-15/h2-16,27-32,36,40H,17-23H2,1H3,(H,37,42)(H,38,41);2-16,26-31,36H,17-22,35H2,1H3,(H,37,41)(H,38,40);3-9,13-14,22-23,25-27,32H,10-12,15-19,31H2,1-2H3,(H,33,37)(H,34,36);4-5,9-10,17-18,20-22H,3,6-8,11-15,26-27H2,1-2H3,(H,28,32)(H,29,31);4-5,9-10,16-17,19-21H,3,6-8,11-14,25-26H2,1-2H3,(H,27,31)(H,28,30)/t27-,28+,29-,30+,32+;26-,27+,28-,29+,31+;22-,23+,25-,26+,27+;17-,18+,20+,21+,22-;16-,17+,19+,20+,21+/m11111/s1.

What are the key properties of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-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-(aminomethyl)-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)-7-(aminomethyl)-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-(aminomethyl)-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-benzhydryl-7-(2-hydroxyethyl)-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-(2-aminoethyl)-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-(aminomethyl)-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)-7-(aminomethyl)-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-(aminomethyl)-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-benzhydryl-7-(2-hydroxyethyl)-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 2619.38 g/mol, XLogP of 8.69, 51 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-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-(aminomethyl)-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)-7-(aminomethyl)-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-(aminomethyl)-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-benzhydryl-7-(2-hydroxyethyl)-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 161022536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).