(6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C53H73N7O9 — CID 158442947

About (6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

(6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 158442947) has the molecular formula C53H73N7O9 and a molecular weight of 952.21 g/mol. Its IUPAC name is (6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 158442947
• Molecular Formula: C53H73N7O9
• Molecular Weight: 952.21 g/mol
• Exact Mass: 951.55
• IUPAC Name: (6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CC1(C)C[C@@H]2CC(=O)C[C@H](N)C(=O)N2C1C(=O)N[C@@H]1CCCc2ccccc21.C[C@@H](C(=O)N[C@H]1CC(=O)C[C@H]2CC(C)(C)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H44N4O6.C22H29N3O3/c1-18(34(7)29(40)41-30(2,3)4)26(37)33-24-16-21(36)15-20-17-31(5,6)25(35(20)28(24)39)27(38)32-23-14-10-12-19-11-8-9-13-22(19)23;1-22(2)12-14-10-15(26)11-17(23)21(28)25(14)19(22)20(27)24-18-9-5-7-13-6-3-4-8-16(13)18/h8-9,11,13,18,20,23-25H,10,12,14-17H2,1-7H3,(H,32,38)(H,33,37);3-4,6,8,14,17-19H,5,7,9-12,23H2,1-2H3,(H,24,27)/t18-,20-,23+,24-,25?;14-,17-,18+,19?/m00/s1
• InChIKey: HDAOVLHNJJPTSC-SBXONJGLSA-N
• XLogP: 5.15
• TPSA: 217.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.21
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of (6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 158442947) is (6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for (6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for (6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC1(C)C[C@@H]2CC(=O)C[C@H](N)C(=O)N2C1C(=O)N[C@@H]1CCCc2ccccc21.C[C@@H](C(=O)N[C@H]1CC(=O)C[C@H]2CC(C)(C)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of (6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is HDAOVLHNJJPTSC-SBXONJGLSA-N. The full InChI is InChI=1S/C31H44N4O6.C22H29N3O3/c1-18(34(7)29(40)41-30(2,3)4)26(37)33-24-16-21(36)15-20-17-31(5,6)25(35(20)28(24)39)27(38)32-23-14-10-12-19-11-8-9-13-22(19)23;1-22(2)12-14-10-15(26)11-17(23)21(28)25(14)19(22)20(27)24-18-9-5-7-13-6-3-4-8-16(13)18/h8-9,11,13,18,20,23-25H,10,12,14-17H2,1-7H3,(H,32,38)(H,33,37);3-4,6,8,14,17-19H,5,7,9-12,23H2,1-2H3,(H,24,27)/t18-,20-,23+,24-,25?;14-,17-,18+,19?/m00/s1.

What are the key properties of (6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

(6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 952.21 g/mol, XLogP of 5.15, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 158442947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).