1-[3-[(2S,5S,8S,11S,14S,17S,20S,23R)-14,17,23-tris(3-carbamimidamidopropyl)-11-(7-methyl-1H-indol-3-yl)-2,5,8-tris[(7-methyl-1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19-heptazacyclotetracos-20-yl]propyl]guanidine

C72H95N23O8 — CID 167538994

About 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23R)-14,17,23-tris(3-carbamimidamidopropyl)-11-(7-methyl-1H-indol-3-yl)-2,5,8-tris[(7-methyl-1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19-heptazacyclotetracos-20-yl]propyl]guanidine

1-[3-[(2S,5S,8S,11S,14S,17S,20S,23R)-14,17,23-tris(3-carbamimidamidopropyl)-11-(7-methyl-1H-indol-3-yl)-2,5,8-tris[(7-methyl-1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19-heptazacyclotetracos-20-yl]propyl]guanidine (PubChem CID 167538994) has the molecular formula C72H95N23O8 and a molecular weight of 1410.70 g/mol. Its IUPAC name is 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23R)-14,17,23-tris(3-carbamimidamidopropyl)-11-(7-methyl-1H-indol-3-yl)-2,5,8-tris[(7-methyl-1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19-heptazacyclotetracos-20-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23R)-14,17,23-tris(3-carbamimidamidopropyl)-11-(7-methyl-1H-indol-3-yl)-2,5,8-tris[(7-methyl-1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19-heptazacyclotetracos-20-yl]propyl]guanidine
• PubChem CID: 167538994
• Molecular Formula: C72H95N23O8
• Molecular Weight: 1410.70 g/mol
• Exact Mass: 1409.77
• IUPAC Name: 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23R)-14,17,23-tris(3-carbamimidamidopropyl)-11-(7-methyl-1H-indol-3-yl)-2,5,8-tris[(7-methyl-1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19-heptazacyclotetracos-20-yl]propyl]guanidine
• SMILES: [H]/N=C(\N)NCCC[C@@H]1CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](c2c[nH]c3c(C)cccc23)NC(=O)[C@H](Cc2c[nH]c3c(C)cccc23)NC(=O)[C@H](Cc2c[nH]c3c(C)cccc23)NC(=O)[C@H](Cc2c[nH]c3c(C)cccc23)NC1=O
• InChI: InChI=1S/C72H95N23O8/c1-37-13-5-18-45-42(33-85-57(37)45)29-53-65(100)93-54(30-43-34-86-58-38(2)14-6-19-46(43)58)66(101)94-55(31-44-35-87-59-39(3)15-7-20-47(44)59)67(102)95-61(49-36-88-60-40(4)16-8-21-48(49)60)68(103)91-52(24-12-28-84-72(79)80)64(99)90-51(23-11-27-83-71(77)78)63(98)89-50(22-10-26-82-70(75)76)56(96)32-41(62(97)92-53)17-9-25-81-69(73)74/h5-8,13-16,18-21,33-36,41,50-55,61,85-88H,9-12,17,22-32H2,1-4H3,(H,89,98)(H,90,99)(H,91,103)(H,92,97)(H,93,100)(H,94,101)(H,95,102)(H4,73,74,81)(H4,75,76,82)(H4,77,78,83)(H4,79,80,84)/t41-,50+,51+,52+,53+,54+,55+,61+/m1/s1
• InChIKey: AXPKXMPXDAJMFP-JJOPEGIYSA-N
• XLogP: 2.28
• TPSA: 531.53 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1410.70
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	12

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 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23R)-14,17,23-tris(3-carbamimidamidopropyl)-11-(7-methyl-1H-indol-3-yl)-2,5,8-tris[(7-methyl-1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19-heptazacyclotetracos-20-yl]propyl]guanidine?

The IUPAC name of 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23R)-14,17,23-tris(3-carbamimidamidopropyl)-11-(7-methyl-1H-indol-3-yl)-2,5,8-tris[(7-methyl-1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19-heptazacyclotetracos-20-yl]propyl]guanidine (CID 167538994) is 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23R)-14,17,23-tris(3-carbamimidamidopropyl)-11-(7-methyl-1H-indol-3-yl)-2,5,8-tris[(7-methyl-1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19-heptazacyclotetracos-20-yl]propyl]guanidine.

What is the SMILES notation for 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23R)-14,17,23-tris(3-carbamimidamidopropyl)-11-(7-methyl-1H-indol-3-yl)-2,5,8-tris[(7-methyl-1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19-heptazacyclotetracos-20-yl]propyl]guanidine?

The canonical SMILES for 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23R)-14,17,23-tris(3-carbamimidamidopropyl)-11-(7-methyl-1H-indol-3-yl)-2,5,8-tris[(7-methyl-1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19-heptazacyclotetracos-20-yl]propyl]guanidine is [H]/N=C(\N)NCCC[C@@H]1CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](c2c[nH]c3c(C)cccc23)NC(=O)[C@H](Cc2c[nH]c3c(C)cccc23)NC(=O)[C@H](Cc2c[nH]c3c(C)cccc23)NC(=O)[C@H](Cc2c[nH]c3c(C)cccc23)NC1=O.

What is the InChIKey of 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23R)-14,17,23-tris(3-carbamimidamidopropyl)-11-(7-methyl-1H-indol-3-yl)-2,5,8-tris[(7-methyl-1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19-heptazacyclotetracos-20-yl]propyl]guanidine?

The InChIKey is AXPKXMPXDAJMFP-JJOPEGIYSA-N. The full InChI is InChI=1S/C72H95N23O8/c1-37-13-5-18-45-42(33-85-57(37)45)29-53-65(100)93-54(30-43-34-86-58-38(2)14-6-19-46(43)58)66(101)94-55(31-44-35-87-59-39(3)15-7-20-47(44)59)67(102)95-61(49-36-88-60-40(4)16-8-21-48(49)60)68(103)91-52(24-12-28-84-72(79)80)64(99)90-51(23-11-27-83-71(77)78)63(98)89-50(22-10-26-82-70(75)76)56(96)32-41(62(97)92-53)17-9-25-81-69(73)74/h5-8,13-16,18-21,33-36,41,50-55,61,85-88H,9-12,17,22-32H2,1-4H3,(H,89,98)(H,90,99)(H,91,103)(H,92,97)(H,93,100)(H,94,101)(H,95,102)(H4,73,74,81)(H4,75,76,82)(H4,77,78,83)(H4,79,80,84)/t41-,50+,51+,52+,53+,54+,55+,61+/m1/s1.

What are the key properties of 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23R)-14,17,23-tris(3-carbamimidamidopropyl)-11-(7-methyl-1H-indol-3-yl)-2,5,8-tris[(7-methyl-1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19-heptazacyclotetracos-20-yl]propyl]guanidine?

1-[3-[(2S,5S,8S,11S,14S,17S,20S,23R)-14,17,23-tris(3-carbamimidamidopropyl)-11-(7-methyl-1H-indol-3-yl)-2,5,8-tris[(7-methyl-1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19-heptazacyclotetracos-20-yl]propyl]guanidine has a molecular weight of 1410.70 g/mol, XLogP of 2.28, 23 rotatable bonds, 23 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23R)-14,17,23-tris(3-carbamimidamidopropyl)-11-(7-methyl-1H-indol-3-yl)-2,5,8-tris[(7-methyl-1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19-heptazacyclotetracos-20-yl]propyl]guanidine is sourced from PubChem (CID 167538994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).