(2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[5-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide

C80H125N23O16S — CID 25221384

About (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[5-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide

(2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[5-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide (PubChem CID 25221384) has the molecular formula C80H125N23O16S and a molecular weight of 1697.09 g/mol. Its IUPAC name is (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[5-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[5-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
• PubChem CID: 25221384
• Molecular Formula: C80H125N23O16S
• Molecular Weight: 1697.09 g/mol
• Exact Mass: 1695.94
• IUPAC Name: (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[5-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
• SMILES: CCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCCOCCNC(=O)CCCCS(=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](CN)NC1=O
• InChI: InChI=1S/C80H125N23O16S/c1-2-3-30-60(93-78(114)65(48-56-51-85-53-90-56)91-71(107)52-119-44-43-118-42-41-87-68(104)35-23-25-45-120(116,117)101-70(106)36-19-14-12-10-8-6-4-5-7-9-11-13-18-34-67-99-102-103-100-67)73(109)95-62-37-38-69(105)86-39-24-22-32-59(72(82)108)92-77(113)64(47-55-50-89-58-31-21-20-29-57(55)58)97-74(110)61(33-26-40-88-80(83)84)94-76(112)63(46-54-27-16-15-17-28-54)96-79(115)66(49-81)98-75(62)111/h15-17,20-21,27-29,31,50-51,53,59-66,89H,2-14,18-19,22-26,30,32-49,52,81H2,1H3,(H2,82,108)(H,85,90)(H,86,105)(H,87,104)(H,91,107)(H,92,113)(H,93,114)(H,94,112)(H,95,109)(H,96,115)(H,97,110)(H,98,111)(H,101,106)(H4,83,84,88)(H,99,100,102,103)/t59-,60-,61-,62-,63+,64-,65-,66-/m0/s1
• InChIKey: WAKDQJVICYLDAH-IXBVFQKNSA-N
• XLogP: 0.55
• TPSA: 605.14 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 50
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1697.09
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

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 (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[5-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide?

The IUPAC name of (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[5-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide (CID 25221384) is (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[5-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide.

What is the SMILES notation for (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[5-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide?

The canonical SMILES for (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[5-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide is CCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCCOCCNC(=O)CCCCS(=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](CN)NC1=O.

What is the InChIKey of (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[5-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide?

The InChIKey is WAKDQJVICYLDAH-IXBVFQKNSA-N. The full InChI is InChI=1S/C80H125N23O16S/c1-2-3-30-60(93-78(114)65(48-56-51-85-53-90-56)91-71(107)52-119-44-43-118-42-41-87-68(104)35-23-25-45-120(116,117)101-70(106)36-19-14-12-10-8-6-4-5-7-9-11-13-18-34-67-99-102-103-100-67)73(109)95-62-37-38-69(105)86-39-24-22-32-59(72(82)108)92-77(113)64(47-55-50-89-58-31-21-20-29-57(55)58)97-74(110)61(33-26-40-88-80(83)84)94-76(112)63(46-54-27-16-15-17-28-54)96-79(115)66(49-81)98-75(62)111/h15-17,20-21,27-29,31,50-51,53,59-66,89H,2-14,18-19,22-26,30,32-49,52,81H2,1H3,(H2,82,108)(H,85,90)(H,86,105)(H,87,104)(H,91,107)(H,92,113)(H,93,114)(H,94,112)(H,95,109)(H,96,115)(H,97,110)(H,98,111)(H,101,106)(H4,83,84,88)(H,99,100,102,103)/t59-,60-,61-,62-,63+,64-,65-,66-/m0/s1.

What are the key properties of (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[5-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide?

(2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[5-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide has a molecular weight of 1697.09 g/mol, XLogP of 0.55, 50 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-[2-[5-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoyl]amino]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide is sourced from PubChem (CID 25221384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).