2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[4-[[1-(11-trimethoxysilylundecyl)triazol-4-yl]methoxy]phenyl]diazenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C57H82N14O12Si — CID 132564181

About 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[4-[[1-(11-trimethoxysilylundecyl)triazol-4-yl]methoxy]phenyl]diazenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[4-[[1-(11-trimethoxysilylundecyl)triazol-4-yl]methoxy]phenyl]diazenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 132564181) has the molecular formula C57H82N14O12Si and a molecular weight of 1183.45 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[4-[[1-(11-trimethoxysilylundecyl)triazol-4-yl]methoxy]phenyl]diazenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[4-[[1-(11-trimethoxysilylundecyl)triazol-4-yl]methoxy]phenyl]diazenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 132564181
• Molecular Formula: C57H82N14O12Si
• Molecular Weight: 1183.45 g/mol
• Exact Mass: 1182.60
• IUPAC Name: 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[4-[[1-(11-trimethoxysilylundecyl)triazol-4-yl]methoxy]phenyl]diazenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CO[Si](CCCCCCCCCCCn1cc(COc2ccc(/N=N/c3ccc(C(=O)NCCCC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC4=O)cc3)cc2)nn1)(OC)OC
• InChI: InChI=1S/C57H82N14O12Si/c1-80-84(81-2,82-3)34-17-10-8-6-4-5-7-9-16-33-71-38-44(69-70-71)39-83-45-29-27-43(28-30-45)68-67-42-25-23-41(24-26-42)52(75)60-31-15-14-21-47-54(77)64-46(22-18-32-61-57(58)59)53(76)62-37-50(72)63-49(36-51(73)74)56(79)66-48(55(78)65-47)35-40-19-12-11-13-20-40/h11-13,19-20,23-30,38,46-49H,4-10,14-18,21-22,31-37,39H2,1-3H3,(H,60,75)(H,62,76)(H,63,72)(H,64,77)(H,65,78)(H,66,79)(H,73,74)(H4,58,59,61)/b68-67+/t46-,47-,48+,49-/m0/s1
• InChIKey: NUCGPHUNIHHMSW-QWKWHVOISA-N
• XLogP: 4.40
• TPSA: 368.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.45
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[4-[[1-(11-trimethoxysilylundecyl)triazol-4-yl]methoxy]phenyl]diazenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[4-[[1-(11-trimethoxysilylundecyl)triazol-4-yl]methoxy]phenyl]diazenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 132564181) is 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[4-[[1-(11-trimethoxysilylundecyl)triazol-4-yl]methoxy]phenyl]diazenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[4-[[1-(11-trimethoxysilylundecyl)triazol-4-yl]methoxy]phenyl]diazenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[4-[[1-(11-trimethoxysilylundecyl)triazol-4-yl]methoxy]phenyl]diazenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CO[Si](CCCCCCCCCCCn1cc(COc2ccc(/N=N/c3ccc(C(=O)NCCCC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC4=O)cc3)cc2)nn1)(OC)OC.

What is the InChIKey of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[4-[[1-(11-trimethoxysilylundecyl)triazol-4-yl]methoxy]phenyl]diazenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is NUCGPHUNIHHMSW-QWKWHVOISA-N. The full InChI is InChI=1S/C57H82N14O12Si/c1-80-84(81-2,82-3)34-17-10-8-6-4-5-7-9-16-33-71-38-44(69-70-71)39-83-45-29-27-43(28-30-45)68-67-42-25-23-41(24-26-42)52(75)60-31-15-14-21-47-54(77)64-46(22-18-32-61-57(58)59)53(76)62-37-50(72)63-49(36-51(73)74)56(79)66-48(55(78)65-47)35-40-19-12-11-13-20-40/h11-13,19-20,23-30,38,46-49H,4-10,14-18,21-22,31-37,39H2,1-3H3,(H,60,75)(H,62,76)(H,63,72)(H,64,77)(H,65,78)(H,66,79)(H,73,74)(H4,58,59,61)/b68-67+/t46-,47-,48+,49-/m0/s1.

What are the key properties of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[4-[[1-(11-trimethoxysilylundecyl)triazol-4-yl]methoxy]phenyl]diazenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[4-[[1-(11-trimethoxysilylundecyl)triazol-4-yl]methoxy]phenyl]diazenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1183.45 g/mol, XLogP of 4.40, 34 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[4-[[1-(11-trimethoxysilylundecyl)triazol-4-yl]methoxy]phenyl]diazenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 132564181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).