(8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-[[4-(3-fluorophenyl)phenyl]methyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid

C86H105FN14O16S — CID 90142795

About (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-[[4-(3-fluorophenyl)phenyl]methyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid

(8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-[[4-(3-fluorophenyl)phenyl]methyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid (PubChem CID 90142795) has the molecular formula C86H105FN14O16S and a molecular weight of 1641.93 g/mol. Its IUPAC name is (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-[[4-(3-fluorophenyl)phenyl]methyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-[[4-(3-fluorophenyl)phenyl]methyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid
• PubChem CID: 90142795
• Molecular Formula: C86H105FN14O16S
• Molecular Weight: 1641.93 g/mol
• Exact Mass: 1640.75
• IUPAC Name: (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-[[4-(3-fluorophenyl)phenyl]methyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OC/C=C\CO[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc(-c4cccc(F)c4)cc3)C(=O)N[C@H](C(=O)NS(=O)(=O)C3CC3)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
• InChI: InChI=1S/C86H105FN14O16S/c1-50(88-9)75(102)94-73(85(3,4)5)82(109)99-47-62-44-71(99)80(107)92-68(42-55-22-29-56-16-11-12-17-58(56)38-55)78(105)93-70(84(111)112)41-54-23-30-63(31-24-54)115-36-13-14-37-116-65-45-72(100(48-65)83(110)74(86(6,7)8)95-76(103)51(2)89-10)81(108)91-67(39-52-20-27-57(28-21-52)59-18-15-19-60(87)43-59)77(104)90-69(79(106)97-118(113,114)66-34-35-66)40-53-25-32-64(33-26-53)117-49-61-46-101(62)98-96-61/h11-33,38,43,46,50-51,62,65-74,88-89H,34-37,39-42,44-45,47-49H2,1-10H3,(H,90,104)(H,91,108)(H,92,107)(H,93,105)(H,94,102)(H,95,103)(H,97,106)(H,111,112)/b14-13-/t50-,51-,62-,65-,67-,68-,69-,70-,71-,72-,73+,74+/m0/s1
• InChIKey: SBQAOGCKIJGGOJ-QRQKRFSBSA-N
• XLogP: 5.07
• TPSA: 398.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1641.93
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-[[4-(3-fluorophenyl)phenyl]methyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid?

The IUPAC name of (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-[[4-(3-fluorophenyl)phenyl]methyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid (CID 90142795) is (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-[[4-(3-fluorophenyl)phenyl]methyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid.

What is the SMILES notation for (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-[[4-(3-fluorophenyl)phenyl]methyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid?

The canonical SMILES for (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-[[4-(3-fluorophenyl)phenyl]methyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OC/C=C\CO[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc(-c4cccc(F)c4)cc3)C(=O)N[C@H](C(=O)NS(=O)(=O)C3CC3)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C.

What is the InChIKey of (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-[[4-(3-fluorophenyl)phenyl]methyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid?

The InChIKey is SBQAOGCKIJGGOJ-QRQKRFSBSA-N. The full InChI is InChI=1S/C86H105FN14O16S/c1-50(88-9)75(102)94-73(85(3,4)5)82(109)99-47-62-44-71(99)80(107)92-68(42-55-22-29-56-16-11-12-17-58(56)38-55)78(105)93-70(84(111)112)41-54-23-30-63(31-24-54)115-36-13-14-37-116-65-45-72(100(48-65)83(110)74(86(6,7)8)95-76(103)51(2)89-10)81(108)91-67(39-52-20-27-57(28-21-52)59-18-15-19-60(87)43-59)77(104)90-69(79(106)97-118(113,114)66-34-35-66)40-53-25-32-64(33-26-53)117-49-61-46-101(62)98-96-61/h11-33,38,43,46,50-51,62,65-74,88-89H,34-37,39-42,44-45,47-49H2,1-10H3,(H,90,104)(H,91,108)(H,92,107)(H,93,105)(H,94,102)(H,95,103)(H,97,106)(H,111,112)/b14-13-/t50-,51-,62-,65-,67-,68-,69-,70-,71-,72-,73+,74+/m0/s1.

What are the key properties of (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-[[4-(3-fluorophenyl)phenyl]methyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid?

(8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-[[4-(3-fluorophenyl)phenyl]methyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid has a molecular weight of 1641.93 g/mol, XLogP of 5.07, 17 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S,17S,25E,29S,32S,35S,38S)-38-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-35-[[4-(3-fluorophenyl)phenyl]methyl]-14-(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,37-nonazahexacyclo[38.2.2.219,22.14,7.18,11.129,32]nonatetraconta-1(43),4(49),5,19,21,25,40(44),41,46-nonaene-17-carboxylic acid is sourced from PubChem (CID 90142795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).