tert-butyl N-[1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-4-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate

C56H73N7O9S2 — CID 175792076

About tert-butyl N-[1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-4-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-4-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 175792076) has the molecular formula C56H73N7O9S2 and a molecular weight of 1052.37 g/mol. Its IUPAC name is tert-butyl N-[1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-4-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-4-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 175792076
• Molecular Formula: C56H73N7O9S2
• Molecular Weight: 1052.37 g/mol
• Exact Mass: 1051.49
• IUPAC Name: tert-butyl N-[1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-4-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)C(C)(C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H]3c4ccccc4C[C@H]3OCC#CC#CCO[C@@H]3Cc4ccccc4[C@@H]3NC(=O)[C@H]3N4C(=O)[C@@H](N)CCS[C@H]4CC3(C)C)N2C1=O
• InChI: InChI=1S/C56H73N7O9S2/c1-53(2,3)72-52(69)61(10)56(8,9)51(68)58-38-24-28-74-42-32-55(6,7)46(63(42)50(38)67)48(65)60-44-36-22-16-14-20-34(36)30-40(44)71-26-18-12-11-17-25-70-39-29-33-19-13-15-21-35(33)43(39)59-47(64)45-54(4,5)31-41-62(45)49(66)37(57)23-27-73-41/h13-16,19-22,37-46H,23-32,57H2,1-10H3,(H,58,68)(H,59,64)(H,60,65)/t37-,38-,39+,40+,41-,42-,43-,44-,45+,46+/m0/s1
• InChIKey: MLNXFLWEPZSVSU-VSEXHAJPSA-N
• XLogP: 5.23
• TPSA: 201.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.37
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-4-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-4-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate (CID 175792076) is tert-butyl N-[1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-4-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-4-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-4-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(C)(C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H]3c4ccccc4C[C@H]3OCC#CC#CCO[C@@H]3Cc4ccccc4[C@@H]3NC(=O)[C@H]3N4C(=O)[C@@H](N)CCS[C@H]4CC3(C)C)N2C1=O.

What is the InChIKey of tert-butyl N-[1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-4-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is MLNXFLWEPZSVSU-VSEXHAJPSA-N. The full InChI is InChI=1S/C56H73N7O9S2/c1-53(2,3)72-52(69)61(10)56(8,9)51(68)58-38-24-28-74-42-32-55(6,7)46(63(42)50(38)67)48(65)60-44-36-22-16-14-20-34(36)30-40(44)71-26-18-12-11-17-25-70-39-29-33-19-13-15-21-35(33)43(39)59-47(64)45-54(4,5)31-41-62(45)49(66)37(57)23-27-73-41/h13-16,19-22,37-46H,23-32,57H2,1-10H3,(H,58,68)(H,59,64)(H,60,65)/t37-,38-,39+,40+,41-,42-,43-,44-,45+,46+/m0/s1.

What are the key properties of tert-butyl N-[1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-4-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-4-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1052.37 g/mol, XLogP of 5.23, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-4-amino-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 175792076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).