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

C72H116N16O15S — CID 16678146

About (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[2-[2-[2-[4-(hexadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]acetyl]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-[[2-[2-[2-[4-(hexadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]acetyl]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 16678146) has the molecular formula C72H116N16O15S and a molecular weight of 1477.88 g/mol. Its IUPAC name is (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[2-[2-[2-[4-(hexadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]acetyl]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-[[2-[2-[2-[4-(hexadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]acetyl]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: 16678146
• Molecular Formula: C72H116N16O15S
• Molecular Weight: 1477.88 g/mol
• Exact Mass: 1476.85
• IUPAC Name: (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[2-[2-[2-[4-(hexadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]acetyl]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: CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)CCCC(=O)NCCOCCOCC(=O)N[C@@H](CCCC)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/C72H116N16O15S/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-34-63(91)88-104(100,101)44-26-35-61(89)78-40-41-102-42-43-103-49-64(92)81-55(30-6-4-2)66(94)84-57-36-37-62(90)77-38-24-23-32-54(65(74)93)82-70(98)59(46-51-48-80-53-31-22-21-29-52(51)53)86-67(95)56(33-25-39-79-72(75)76)83-69(97)58(45-50-27-18-17-19-28-50)85-71(99)60(47-73)87-68(57)96/h17-19,21-22,27-29,31,48,54-60,80H,3-16,20,23-26,30,32-47,49,73H2,1-2H3,(H2,74,93)(H,77,90)(H,78,89)(H,81,92)(H,82,98)(H,83,97)(H,84,94)(H,85,99)(H,86,95)(H,87,96)(H,88,91)(H4,75,76,79)/t54-,55-,56-,57-,58+,59-,60-/m0/s1
• InChIKey: ZYANFOBWLQNHBP-YXZRIZENSA-N
• XLogP: 1.97
• TPSA: 492.90 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 43
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.88
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

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-[[2-[2-[2-[4-(hexadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]acetyl]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-[[2-[2-[2-[4-(hexadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]acetyl]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 16678146) is (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-23-[[(2S)-2-[[2-[2-[2-[4-(hexadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]acetyl]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-[[2-[2-[2-[4-(hexadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]acetyl]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-[[2-[2-[2-[4-(hexadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]acetyl]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 CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)CCCC(=O)NCCOCCOCC(=O)N[C@@H](CCCC)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-[[2-[2-[2-[4-(hexadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]acetyl]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 ZYANFOBWLQNHBP-YXZRIZENSA-N. The full InChI is InChI=1S/C72H116N16O15S/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-34-63(91)88-104(100,101)44-26-35-61(89)78-40-41-102-42-43-103-49-64(92)81-55(30-6-4-2)66(94)84-57-36-37-62(90)77-38-24-23-32-54(65(74)93)82-70(98)59(46-51-48-80-53-31-22-21-29-52(51)53)86-67(95)56(33-25-39-79-72(75)76)83-69(97)58(45-50-27-18-17-19-28-50)85-71(99)60(47-73)87-68(57)96/h17-19,21-22,27-29,31,48,54-60,80H,3-16,20,23-26,30,32-47,49,73H2,1-2H3,(H2,74,93)(H,77,90)(H,78,89)(H,81,92)(H,82,98)(H,83,97)(H,84,94)(H,85,99)(H,86,95)(H,87,96)(H,88,91)(H4,75,76,79)/t54-,55-,56-,57-,58+,59-,60-/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-[[2-[2-[2-[4-(hexadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]acetyl]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-[[2-[2-[2-[4-(hexadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]acetyl]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 1477.88 g/mol, XLogP of 1.97, 43 rotatable bonds, 15 hydrogen bond donors, and 17 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-[[2-[2-[2-[4-(hexadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]acetyl]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 16678146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).