tert-butyl N-[(2S)-1-[[(4S,9aS)-7-[(3S)-4-[10-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]decoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C67H103N7O12S2 — CID 165078349

About tert-butyl N-[(2S)-1-[[(4S,9aS)-7-[(3S)-4-[10-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]decoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(4S,9aS)-7-[(3S)-4-[10-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]decoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 165078349) has the molecular formula C67H103N7O12S2 and a molecular weight of 1262.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(4S,9aS)-7-[(3S)-4-[10-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]decoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(4S,9aS)-7-[(3S)-4-[10-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]decoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 165078349
• Molecular Formula: C67H103N7O12S2
• Molecular Weight: 1262.73 g/mol
• Exact Mass: 1261.71
• IUPAC Name: tert-butyl N-[(2S)-1-[[(4S,9aS)-7-[(3S)-4-[10-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]decoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)NC1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H](COCCCCCCCCCCOC[C@@H](CC(=O)C3N4C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C67H103N7O12S2/c1-44(71(13)62(81)85-64(3,4)5)57(76)68-49-33-37-87-53-40-66(9,10)55(73(53)60(49)79)52(75)39-48(46-29-23-21-24-30-46)42-83-35-27-19-17-15-16-18-20-28-36-84-43-51(47-31-25-22-26-32-47)70-59(78)56-67(11,12)41-54-74(56)61(80)50(34-38-88-54)69-58(77)45(2)72(14)63(82)86-65(6,7)8/h21-26,29-32,44-45,48-51,53-56H,15-20,27-28,33-43H2,1-14H3,(H,68,76)(H,69,77)(H,70,78)/t44-,45-,48+,49-,50?,51+,53-,54-,55?,56+/m0/s1
• InChIKey: WPADEJCUEQHGFJ-MIJQMMSLSA-N
• XLogP: 10.40
• TPSA: 222.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.73
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(4S,9aS)-7-[(3S)-4-[10-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]decoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(4S,9aS)-7-[(3S)-4-[10-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]decoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 165078349) is tert-butyl N-[(2S)-1-[[(4S,9aS)-7-[(3S)-4-[10-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]decoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(4S,9aS)-7-[(3S)-4-[10-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]decoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(4S,9aS)-7-[(3S)-4-[10-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]decoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)NC1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H](COCCCCCCCCCCOC[C@@H](CC(=O)C3N4C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(4S,9aS)-7-[(3S)-4-[10-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]decoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is WPADEJCUEQHGFJ-MIJQMMSLSA-N. The full InChI is InChI=1S/C67H103N7O12S2/c1-44(71(13)62(81)85-64(3,4)5)57(76)68-49-33-37-87-53-40-66(9,10)55(73(53)60(49)79)52(75)39-48(46-29-23-21-24-30-46)42-83-35-27-19-17-15-16-18-20-28-36-84-43-51(47-31-25-22-26-32-47)70-59(78)56-67(11,12)41-54-74(56)61(80)50(34-38-88-54)69-58(77)45(2)72(14)63(82)86-65(6,7)8/h21-26,29-32,44-45,48-51,53-56H,15-20,27-28,33-43H2,1-14H3,(H,68,76)(H,69,77)(H,70,78)/t44-,45-,48+,49-,50?,51+,53-,54-,55?,56+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(4S,9aS)-7-[(3S)-4-[10-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]decoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(4S,9aS)-7-[(3S)-4-[10-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]decoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1262.73 g/mol, XLogP of 10.40, 28 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(4S,9aS)-7-[(3S)-4-[10-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]decoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 165078349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).