(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide

C84H130N24O18S — CID 25221502

About (3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide

(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide (PubChem CID 25221502) has the molecular formula C84H130N24O18S and a molecular weight of 1796.18 g/mol. Its IUPAC name is (3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide.

Molecular Properties

• Compound Name: (3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide
• PubChem CID: 25221502
• Molecular Formula: C84H130N24O18S
• Molecular Weight: 1796.18 g/mol
• Exact Mass: 1794.97
• IUPAC Name: (3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide
• SMILES: CCCC[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C84H130N24O18S/c1-2-3-29-62(98-81(120)68(49-85)102-80(119)67(47-57-51-89-54-94-57)95-74(113)53-126-43-42-125-41-40-91-71(110)35-25-44-127(123,124)105-73(112)34-19-14-12-10-8-6-4-5-7-9-11-13-18-33-70-103-106-107-104-70)76(115)99-64-36-37-72(111)90-38-23-22-31-61(75(86)114)96-79(118)66(46-56-50-93-60-30-21-20-28-59(56)60)100-77(116)63(32-24-39-92-84(87)88)97-78(117)65(45-55-26-16-15-17-27-55)101-82(121)69-48-58(109)52-108(69)83(64)122/h15-17,20-21,26-28,30,50-51,54,58,61-69,93,109H,2-14,18-19,22-25,29,31-49,52-53,85H2,1H3,(H2,86,114)(H,89,94)(H,90,111)(H,91,110)(H,95,113)(H,96,118)(H,97,117)(H,98,120)(H,99,115)(H,100,116)(H,101,121)(H,102,119)(H,105,112)(H4,87,88,92)(H,103,104,106,107)/t58-,61+,62+,63+,64+,65-,66+,67+,68+,69+/m1/s1
• InChIKey: SWTFGNIHZRIBOF-MZFJYGNMSA-N
• XLogP: -0.88
• TPSA: 645.68 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 51
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.18
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide?

The IUPAC name of (3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide (CID 25221502) is (3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide.

What is the SMILES notation for (3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide?

The canonical SMILES for (3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide is CCCC[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of (3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide?

The InChIKey is SWTFGNIHZRIBOF-MZFJYGNMSA-N. The full InChI is InChI=1S/C84H130N24O18S/c1-2-3-29-62(98-81(120)68(49-85)102-80(119)67(47-57-51-89-54-94-57)95-74(113)53-126-43-42-125-41-40-91-71(110)35-25-44-127(123,124)105-73(112)34-19-14-12-10-8-6-4-5-7-9-11-13-18-33-70-103-106-107-104-70)76(115)99-64-36-37-72(111)90-38-23-22-31-61(75(86)114)96-79(118)66(46-56-50-93-60-30-21-20-28-59(56)60)100-77(116)63(32-24-39-92-84(87)88)97-78(117)65(45-55-26-16-15-17-27-55)101-82(121)69-48-58(109)52-108(69)83(64)122/h15-17,20-21,26-28,30,50-51,54,58,61-69,93,109H,2-14,18-19,22-25,29,31-49,52-53,85H2,1H3,(H2,86,114)(H,89,94)(H,90,111)(H,91,110)(H,95,113)(H,96,118)(H,97,117)(H,98,120)(H,99,115)(H,100,116)(H,101,121)(H,102,119)(H,105,112)(H4,87,88,92)(H,103,104,106,107)/t58-,61+,62+,63+,64+,65-,66+,67+,68+,69+/m1/s1.

What are the key properties of (3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide?

(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide has a molecular weight of 1796.18 g/mol, XLogP of -0.88, 51 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide is sourced from PubChem (CID 25221502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).