tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[3-[4-[[(2R)-1-[[(4S,7S)-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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]prop-2-ynoxy]-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]-1-oxopropan-2-yl]-N-methylcarbamate

C68H90N8O12S2 — CID 159755903

About tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[3-[4-[[(2R)-1-[[(4S,7S)-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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]prop-2-ynoxy]-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]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[3-[4-[[(2R)-1-[[(4S,7S)-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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]prop-2-ynoxy]-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]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 159755903) has the molecular formula C68H90N8O12S2 and a molecular weight of 1275.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[3-[4-[[(2R)-1-[[(4S,7S)-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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]prop-2-ynoxy]-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]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[3-[4-[[(2R)-1-[[(4S,7S)-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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]prop-2-ynoxy]-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]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 159755903
• Molecular Formula: C68H90N8O12S2
• Molecular Weight: 1275.65 g/mol
• Exact Mass: 1274.61
• IUPAC Name: tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[3-[4-[[(2R)-1-[[(4S,7S)-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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]prop-2-ynoxy]-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]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H]1CCSC2CC(C)(C)[C@@H](C(=O)NC3c4ccccc4C[C@H]3OCc3ccc(C#CCO[C@@H]4Cc5ccccc5[C@@H]4NC(=O)[C@H]4N5C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)CCS[C@H]5CC4(C)C)cc3)N2C1=O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C68H90N8O12S2/c1-39(73(13)63(83)87-65(3,4)5)57(77)69-47-29-32-89-51-36-67(9,10)55(75(51)61(47)81)59(79)71-53-45-23-17-15-21-43(45)34-49(53)85-31-19-20-41-25-27-42(28-26-41)38-86-50-35-44-22-16-18-24-46(44)54(50)72-60(80)56-68(11,12)37-52-76(56)62(82)48(30-33-90-52)70-58(78)40(2)74(14)64(84)88-66(6,7)8/h15-18,21-28,39-40,47-56H,29-38H2,1-14H3,(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t39-,40-,47-,48-,49+,50+,51-,52?,53-,54?,55+,56+/m0/s1
• InChIKey: NEGHWMIJTNDPJR-SUSOYLPHSA-N
• XLogP: 7.80
• TPSA: 234.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.65
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[3-[4-[[(2R)-1-[[(4S,7S)-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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]prop-2-ynoxy]-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]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[3-[4-[[(2R)-1-[[(4S,7S)-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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]prop-2-ynoxy]-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]-1-oxopropan-2-yl]-N-methylcarbamate (CID 159755903) is tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[3-[4-[[(2R)-1-[[(4S,7S)-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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]prop-2-ynoxy]-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]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[3-[4-[[(2R)-1-[[(4S,7S)-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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]prop-2-ynoxy]-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]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[3-[4-[[(2R)-1-[[(4S,7S)-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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]prop-2-ynoxy]-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]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H]1CCSC2CC(C)(C)[C@@H](C(=O)NC3c4ccccc4C[C@H]3OCc3ccc(C#CCO[C@@H]4Cc5ccccc5[C@@H]4NC(=O)[C@H]4N5C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)CCS[C@H]5CC4(C)C)cc3)N2C1=O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[3-[4-[[(2R)-1-[[(4S,7S)-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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]prop-2-ynoxy]-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]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is NEGHWMIJTNDPJR-SUSOYLPHSA-N. The full InChI is InChI=1S/C68H90N8O12S2/c1-39(73(13)63(83)87-65(3,4)5)57(77)69-47-29-32-89-51-36-67(9,10)55(75(51)61(47)81)59(79)71-53-45-23-17-15-21-43(45)34-49(53)85-31-19-20-41-25-27-42(28-26-41)38-86-50-35-44-22-16-18-24-46(44)54(50)72-60(80)56-68(11,12)37-52-76(56)62(82)48(30-33-90-52)70-58(78)40(2)74(14)64(84)88-66(6,7)8/h15-18,21-28,39-40,47-56H,29-38H2,1-14H3,(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t39-,40-,47-,48-,49+,50+,51-,52?,53-,54?,55+,56+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[3-[4-[[(2R)-1-[[(4S,7S)-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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]prop-2-ynoxy]-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]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[3-[4-[[(2R)-1-[[(4S,7S)-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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]prop-2-ynoxy]-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]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1275.65 g/mol, XLogP of 7.80, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[3-[4-[[(2R)-1-[[(4S,7S)-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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]prop-2-ynoxy]-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]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 159755903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).