3-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis(3-carbamimidamidopropyl)-34-(2-carboxyethyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-16-yl]propanoic acid

C84H102N20O16S2 — CID 162114272

About 3-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis(3-carbamimidamidopropyl)-34-(2-carboxyethyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-16-yl]propanoic acid

3-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis(3-carbamimidamidopropyl)-34-(2-carboxyethyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-16-yl]propanoic acid (PubChem CID 162114272) has the molecular formula C84H102N20O16S2 and a molecular weight of 1712.00 g/mol. Its IUPAC name is 3-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis(3-carbamimidamidopropyl)-34-(2-carboxyethyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-16-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis(3-carbamimidamidopropyl)-34-(2-carboxyethyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-16-yl]propanoic acid
• PubChem CID: 162114272
• Molecular Formula: C84H102N20O16S2
• Molecular Weight: 1712.00 g/mol
• Exact Mass: 1710.72
• IUPAC Name: 3-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis(3-carbamimidamidopropyl)-34-(2-carboxyethyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-16-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](CC(=O)[C@H](Cc3c[nH]c4ccccc34)CC1=O)C(=O)C[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
• InChI: InChI=1S/C84H102N20O16S2/c85-83(86)91-27-11-21-61-72(108)35-50(31-52-39-93-59-19-9-7-17-57(52)59)70(106)37-54-43-121-122-44-68(82(120)99-63(24-26-74(111)112)77(115)103-67(38-56-42-90-46-96-56)81(119)101-65(78(116)97-61)30-48-15-5-2-6-16-48)104-80(118)66(33-53-40-94-60-20-10-8-18-58(53)60)102-76(114)62(22-12-28-92-84(87)88)98-79(117)64(29-47-13-3-1-4-14-47)100-75(113)51(32-55-41-89-45-95-55)36-69(105)49(34-71(54)107)23-25-73(109)110/h1-10,13-20,39-42,45-46,49-51,54,61-68,93-94H,11-12,21-38,43-44H2,(H,89,95)(H,90,96)(H,97,116)(H,98,117)(H,99,120)(H,100,113)(H,101,119)(H,102,114)(H,103,115)(H,104,118)(H,109,110)(H,111,112)(H4,85,86,91)(H4,87,88,92)/t49-,50-,51-,54+,61+,62+,63+,64-,65-,66+,67+,68+/m1/s1
• InChIKey: ZGODQHBUMNKAJP-KLPJZNAXSA-N
• XLogP: 2.70
• TPSA: 588.42 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1712.00
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 3-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis(3-carbamimidamidopropyl)-34-(2-carboxyethyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-16-yl]propanoic acid?

The IUPAC name of 3-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis(3-carbamimidamidopropyl)-34-(2-carboxyethyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-16-yl]propanoic acid (CID 162114272) is 3-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis(3-carbamimidamidopropyl)-34-(2-carboxyethyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-16-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis(3-carbamimidamidopropyl)-34-(2-carboxyethyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-16-yl]propanoic acid?

The canonical SMILES for 3-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis(3-carbamimidamidopropyl)-34-(2-carboxyethyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-16-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](CC(=O)[C@H](Cc3c[nH]c4ccccc34)CC1=O)C(=O)C[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2.

What is the InChIKey of 3-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis(3-carbamimidamidopropyl)-34-(2-carboxyethyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-16-yl]propanoic acid?

The InChIKey is ZGODQHBUMNKAJP-KLPJZNAXSA-N. The full InChI is InChI=1S/C84H102N20O16S2/c85-83(86)91-27-11-21-61-72(108)35-50(31-52-39-93-59-19-9-7-17-57(52)59)70(106)37-54-43-121-122-44-68(82(120)99-63(24-26-74(111)112)77(115)103-67(38-56-42-90-46-96-56)81(119)101-65(78(116)97-61)30-48-15-5-2-6-16-48)104-80(118)66(33-53-40-94-60-20-10-8-18-58(53)60)102-76(114)62(22-12-28-92-84(87)88)98-79(117)64(29-47-13-3-1-4-14-47)100-75(113)51(32-55-41-89-45-95-55)36-69(105)49(34-71(54)107)23-25-73(109)110/h1-10,13-20,39-42,45-46,49-51,54,61-68,93-94H,11-12,21-38,43-44H2,(H,89,95)(H,90,96)(H,97,116)(H,98,117)(H,99,120)(H,100,113)(H,101,119)(H,102,114)(H,103,115)(H,104,118)(H,109,110)(H,111,112)(H4,85,86,91)(H4,87,88,92)/t49-,50-,51-,54+,61+,62+,63+,64-,65-,66+,67+,68+/m1/s1.

What are the key properties of 3-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis(3-carbamimidamidopropyl)-34-(2-carboxyethyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-16-yl]propanoic acid?

3-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis(3-carbamimidamidopropyl)-34-(2-carboxyethyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-16-yl]propanoic acid has a molecular weight of 1712.00 g/mol, XLogP of 2.70, 26 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis(3-carbamimidamidopropyl)-34-(2-carboxyethyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-16-yl]propanoic acid is sourced from PubChem (CID 162114272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).