tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S)-2-[8-[(2S,4Z,6Z)-2-[[(4S,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]-3-methylideneocta-4,6-dienoxy]octoxy]-1-phenylethyl]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

C65H102N8O12S2 — CID 155137525

About tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S)-2-[8-[(2S,4Z,6Z)-2-[[(4S,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]-3-methylideneocta-4,6-dienoxy]octoxy]-1-phenylethyl]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)-2-[8-[(2S,4Z,6Z)-2-[[(4S,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]-3-methylideneocta-4,6-dienoxy]octoxy]-1-phenylethyl]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 155137525) has the molecular formula C65H102N8O12S2 and a molecular weight of 1251.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S)-2-[8-[(2S,4Z,6Z)-2-[[(4S,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]-3-methylideneocta-4,6-dienoxy]octoxy]-1-phenylethyl]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)-2-[8-[(2S,4Z,6Z)-2-[[(4S,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]-3-methylideneocta-4,6-dienoxy]octoxy]-1-phenylethyl]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: 155137525
• Molecular Formula: C65H102N8O12S2
• Molecular Weight: 1251.71 g/mol
• Exact Mass: 1250.71
• IUPAC Name: tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S)-2-[8-[(2S,4Z,6Z)-2-[[(4S,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]-3-methylideneocta-4,6-dienoxy]octoxy]-1-phenylethyl]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(/C=C\C=C/C)[C@@H](COCCCCCCCCOC[C@@H](NC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)CCS[C@H]2CC1(C)C)c1ccccc1)NC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)CCS[C@H]2CC1(C)C
• InChI: InChI=1S/C65H102N8O12S2/c1-17-18-24-29-42(2)48(68-56(76)52-64(11,12)38-50-72(52)58(78)46(32-36-86-50)66-54(74)43(3)70(15)60(80)84-62(5,6)7)40-82-34-27-21-19-20-22-28-35-83-41-49(45-30-25-23-26-31-45)69-57(77)53-65(13,14)39-51-73(53)59(79)47(33-37-87-51)67-55(75)44(4)71(16)61(81)85-63(8,9)10/h17-18,23-26,29-31,43-44,46-53H,2,19-22,27-28,32-41H2,1,3-16H3,(H,66,74)(H,67,75)(H,68,76)(H,69,77)/b18-17-,29-24-/t43-,44-,46-,47-,48+,49+,50-,51-,52+,53+/m0/s1
• InChIKey: WSYCIHJWGSHYTM-WKENVNEKSA-N
• XLogP: 9.05
• TPSA: 234.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.71
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S)-2-[8-[(2S,4Z,6Z)-2-[[(4S,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]-3-methylideneocta-4,6-dienoxy]octoxy]-1-phenylethyl]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)-2-[8-[(2S,4Z,6Z)-2-[[(4S,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]-3-methylideneocta-4,6-dienoxy]octoxy]-1-phenylethyl]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 155137525) is tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S)-2-[8-[(2S,4Z,6Z)-2-[[(4S,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]-3-methylideneocta-4,6-dienoxy]octoxy]-1-phenylethyl]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)-2-[8-[(2S,4Z,6Z)-2-[[(4S,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]-3-methylideneocta-4,6-dienoxy]octoxy]-1-phenylethyl]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)-2-[8-[(2S,4Z,6Z)-2-[[(4S,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]-3-methylideneocta-4,6-dienoxy]octoxy]-1-phenylethyl]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(/C=C\C=C/C)[C@@H](COCCCCCCCCOC[C@@H](NC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)CCS[C@H]2CC1(C)C)c1ccccc1)NC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)CCS[C@H]2CC1(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S)-2-[8-[(2S,4Z,6Z)-2-[[(4S,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]-3-methylideneocta-4,6-dienoxy]octoxy]-1-phenylethyl]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 WSYCIHJWGSHYTM-WKENVNEKSA-N. The full InChI is InChI=1S/C65H102N8O12S2/c1-17-18-24-29-42(2)48(68-56(76)52-64(11,12)38-50-72(52)58(78)46(32-36-86-50)66-54(74)43(3)70(15)60(80)84-62(5,6)7)40-82-34-27-21-19-20-22-28-35-83-41-49(45-30-25-23-26-31-45)69-57(77)53-65(13,14)39-51-73(53)59(79)47(33-37-87-51)67-55(75)44(4)71(16)61(81)85-63(8,9)10/h17-18,23-26,29-31,43-44,46-53H,2,19-22,27-28,32-41H2,1,3-16H3,(H,66,74)(H,67,75)(H,68,76)(H,69,77)/b18-17-,29-24-/t43-,44-,46-,47-,48+,49+,50-,51-,52+,53+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S)-2-[8-[(2S,4Z,6Z)-2-[[(4S,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]-3-methylideneocta-4,6-dienoxy]octoxy]-1-phenylethyl]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)-2-[8-[(2S,4Z,6Z)-2-[[(4S,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]-3-methylideneocta-4,6-dienoxy]octoxy]-1-phenylethyl]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 1251.71 g/mol, XLogP of 9.05, 27 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)-2-[8-[(2S,4Z,6Z)-2-[[(4S,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]-3-methylideneocta-4,6-dienoxy]octoxy]-1-phenylethyl]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 155137525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).