methyl (8S,11S,14S,17R,25E,28S,31S,34S,37S)-17-(3-azidopropylsulfonylcarbamoyl)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33,36-octazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylate

C96H124N16O19S — CID 161426237

About methyl (8S,11S,14S,17R,25E,28S,31S,34S,37S)-17-(3-azidopropylsulfonylcarbamoyl)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33,36-octazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylate

methyl (8S,11S,14S,17R,25E,28S,31S,34S,37S)-17-(3-azidopropylsulfonylcarbamoyl)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33,36-octazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylate (PubChem CID 161426237) has the molecular formula C96H124N16O19S and a molecular weight of 1838.21 g/mol. Its IUPAC name is methyl (8S,11S,14S,17R,25E,28S,31S,34S,37S)-17-(3-azidopropylsulfonylcarbamoyl)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33,36-octazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,11S,14S,17R,25E,28S,31S,34S,37S)-17-(3-azidopropylsulfonylcarbamoyl)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33,36-octazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylate
• PubChem CID: 161426237
• Molecular Formula: C96H124N16O19S
• Molecular Weight: 1838.21 g/mol
• Exact Mass: 1836.89
• IUPAC Name: methyl (8S,11S,14S,17R,25E,28S,31S,34S,37S)-17-(3-azidopropylsulfonylcarbamoyl)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33,36-octazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2ccc(cc2)OCc2cn(nn2)[C@H]2C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)C[C@H](C(=O)NS(=O)(=O)CCCN=[N+]=[N-])Cc3ccc(cc3)OC/C=C/C[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccc5ccccc5c4)C(=O)N1)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C3)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C2
• InChI: InChI=1S/C96H124N16O19S/c1-58(108(15)91(123)130-95(9,10)11)82(114)102-80(93(3,4)5)88(120)110-54-64-25-22-23-43-128-72-38-32-60(33-39-72)45-69(84(116)105-132(125,126)44-24-42-98-106-97)52-79(113)74(49-62-30-36-65-26-18-20-28-67(65)46-62)99-87(119)78-53-71(56-111(78)89(121)81(94(6,7)8)103-83(115)59(2)109(16)92(124)131-96(12,13)14)112-55-70(104-107-112)57-129-73-40-34-61(35-41-73)48-76(90(122)127-17)101-85(117)75(100-86(118)77(110)51-64)50-63-31-37-66-27-19-21-29-68(66)47-63/h18-23,26-41,46-47,55,58-59,64,69,71,74-78,80-81H,24-25,42-45,48-54,56-57H2,1-17H3,(H,99,119)(H,100,118)(H,101,117)(H,102,114)(H,103,115)(H,105,116)/b23-22+/t58-,59-,64-,69+,71-,74-,75-,76-,77-,78-,80+,81+/m0/s1
• InChIKey: VXJXXDKVFIEHDF-LFJDAKLUSA-N
• XLogP: 10.05
• TPSA: 449.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1838.21
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11S,14S,17R,25E,28S,31S,34S,37S)-17-(3-azidopropylsulfonylcarbamoyl)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33,36-octazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylate?

The IUPAC name of methyl (8S,11S,14S,17R,25E,28S,31S,34S,37S)-17-(3-azidopropylsulfonylcarbamoyl)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33,36-octazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylate (CID 161426237) is methyl (8S,11S,14S,17R,25E,28S,31S,34S,37S)-17-(3-azidopropylsulfonylcarbamoyl)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33,36-octazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylate.

What is the SMILES notation for methyl (8S,11S,14S,17R,25E,28S,31S,34S,37S)-17-(3-azidopropylsulfonylcarbamoyl)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33,36-octazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylate?

The canonical SMILES for methyl (8S,11S,14S,17R,25E,28S,31S,34S,37S)-17-(3-azidopropylsulfonylcarbamoyl)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33,36-octazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylate is COC(=O)[C@@H]1Cc2ccc(cc2)OCc2cn(nn2)[C@H]2C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)C[C@H](C(=O)NS(=O)(=O)CCCN=[N+]=[N-])Cc3ccc(cc3)OC/C=C/C[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccc5ccccc5c4)C(=O)N1)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C3)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C2.

What is the InChIKey of methyl (8S,11S,14S,17R,25E,28S,31S,34S,37S)-17-(3-azidopropylsulfonylcarbamoyl)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33,36-octazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylate?

The InChIKey is VXJXXDKVFIEHDF-LFJDAKLUSA-N. The full InChI is InChI=1S/C96H124N16O19S/c1-58(108(15)91(123)130-95(9,10)11)82(114)102-80(93(3,4)5)88(120)110-54-64-25-22-23-43-128-72-38-32-60(33-39-72)45-69(84(116)105-132(125,126)44-24-42-98-106-97)52-79(113)74(49-62-30-36-65-26-18-20-28-67(65)46-62)99-87(119)78-53-71(56-111(78)89(121)81(94(6,7)8)103-83(115)59(2)109(16)92(124)131-96(12,13)14)112-55-70(104-107-112)57-129-73-40-34-61(35-41-73)48-76(90(122)127-17)101-85(117)75(100-86(118)77(110)51-64)50-63-31-37-66-27-19-21-29-68(66)47-63/h18-23,26-41,46-47,55,58-59,64,69,71,74-78,80-81H,24-25,42-45,48-54,56-57H2,1-17H3,(H,99,119)(H,100,118)(H,101,117)(H,102,114)(H,103,115)(H,105,116)/b23-22+/t58-,59-,64-,69+,71-,74-,75-,76-,77-,78-,80+,81+/m0/s1.

What are the key properties of methyl (8S,11S,14S,17R,25E,28S,31S,34S,37S)-17-(3-azidopropylsulfonylcarbamoyl)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33,36-octazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylate?

methyl (8S,11S,14S,17R,25E,28S,31S,34S,37S)-17-(3-azidopropylsulfonylcarbamoyl)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33,36-octazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylate has a molecular weight of 1838.21 g/mol, XLogP of 10.05, 19 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11S,14S,17R,25E,28S,31S,34S,37S)-17-(3-azidopropylsulfonylcarbamoyl)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33,36-octazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylate is sourced from PubChem (CID 161426237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).