(4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane

C57H84F3N7O9S2 — CID 165067150

About (4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane

(4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane (PubChem CID 165067150) has the molecular formula C57H84F3N7O9S2 and a molecular weight of 1133.47 g/mol. Its IUPAC name is (4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane.

Molecular Properties

• Compound Name: (4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane
• PubChem CID: 165067150
• Molecular Formula: C57H84F3N7O9S2
• Molecular Weight: 1133.47 g/mol
• Exact Mass: 1132.58
• IUPAC Name: (4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane
• SMILES: C.CC.CC[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC[C@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.C[C@@H](C(=O)N[C@H]1CCS[C@H]2CC[C@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O)N(C)C(=O)OC(C)(C)C.[2H]C(=O)C(F)(F)F
• InChI: InChI=1S/C28H40N4O5S.C24H33N3O3S.C2HF3O.C2H6.CH4/c1-17(31(5)27(36)37-28(2,3)4)24(33)30-21-15-16-38-23-14-13-22(32(23)26(21)35)25(34)29-20-12-8-10-18-9-6-7-11-19(18)20;1-3-15(2)22(28)26-19-13-14-31-21-12-11-20(27(21)24(19)30)23(29)25-18-10-6-8-16-7-4-5-9-17(16)18;3-2(4,5)1-6;1-2;/h6-7,9,11,17,20-23H,8,10,12-16H2,1-5H3,(H,29,34)(H,30,33);4-5,7,9,15,18-21H,3,6,8,10-14H2,1-2H3,(H,25,29)(H,26,28);1H;1-2H3;1H4/t17-,20+,21-,22+,23-;15-,18-,19+,20-,21+;;;/m01.../s1/i;;1D
• InChIKey: SDSHIGWNWZZAQV-WFWDSBLQSA-N
• XLogP: 8.95
• TPSA: 203.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.47
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane?

The IUPAC name of (4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane (CID 165067150) is (4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane.

What is the SMILES notation for (4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane?

The canonical SMILES for (4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane is C.CC.CC[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC[C@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.C[C@@H](C(=O)N[C@H]1CCS[C@H]2CC[C@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O)N(C)C(=O)OC(C)(C)C.[2H]C(=O)C(F)(F)F.

What is the InChIKey of (4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane?

The InChIKey is SDSHIGWNWZZAQV-WFWDSBLQSA-N. The full InChI is InChI=1S/C28H40N4O5S.C24H33N3O3S.C2HF3O.C2H6.CH4/c1-17(31(5)27(36)37-28(2,3)4)24(33)30-21-15-16-38-23-14-13-22(32(23)26(21)35)25(34)29-20-12-8-10-18-9-6-7-11-19(18)20;1-3-15(2)22(28)26-19-13-14-31-21-12-11-20(27(21)24(19)30)23(29)25-18-10-6-8-16-7-4-5-9-17(16)18;3-2(4,5)1-6;1-2;/h6-7,9,11,17,20-23H,8,10,12-16H2,1-5H3,(H,29,34)(H,30,33);4-5,7,9,15,18-21H,3,6,8,10-14H2,1-2H3,(H,25,29)(H,26,28);1H;1-2H3;1H4/t17-,20+,21-,22+,23-;15-,18-,19+,20-,21+;;;/m01.../s1/i;;1D;;.

What are the key properties of (4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane?

(4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane has a molecular weight of 1133.47 g/mol, XLogP of 8.95, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1-deuterio-2,2,2-trifluoroethanone;ethane;methane is sourced from PubChem (CID 165067150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).