2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine

C62H101N17O10 — CID 66561932

About 2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine

2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine (PubChem CID 66561932) has the molecular formula C62H101N17O10 and a molecular weight of 1244.60 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine
• PubChem CID: 66561932
• Molecular Formula: C62H101N17O10
• Molecular Weight: 1244.60 g/mol
• Exact Mass: 1243.79
• IUPAC Name: 2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](C(C)C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C62H101N17O10/c1-35(2)31-45-56(85)78-48(34-40-21-13-10-14-22-40)58(87)72-44(26-18-30-70-62(67)68)54(83)79-50(38(7)8)60(89)74-43(24-16-28-64)53(82)76-46(32-36(3)4)55(84)77-47(33-39-19-11-9-12-20-39)57(86)71-41(25-17-29-69-61(65)66)51(80)49(37(5)6)59(88)73-42(23-15-27-63)52(81)75-45/h9-14,19-22,35-38,41-50H,15-18,23-34,63-64H2,1-8H3,(H,71,86)(H,72,87)(H,73,88)(H,74,89)(H,75,81)(H,76,82)(H,77,84)(H,78,85)(H,79,83)(H4,65,66,69)(H4,67,68,70)/t41-,42-,43-,44-,45-,46-,47+,48+,49-,50-/m0/s1
• InChIKey: IHIKVXLYQDOWDF-KIFFCGDGSA-N
• XLogP: -0.98
• TPSA: 459.81 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.60
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine (CID 66561932) is 2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine is CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](C(C)C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of 2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine?

The InChIKey is IHIKVXLYQDOWDF-KIFFCGDGSA-N. The full InChI is InChI=1S/C62H101N17O10/c1-35(2)31-45-56(85)78-48(34-40-21-13-10-14-22-40)58(87)72-44(26-18-30-70-62(67)68)54(83)79-50(38(7)8)60(89)74-43(24-16-28-64)53(82)76-46(32-36(3)4)55(84)77-47(33-39-19-11-9-12-20-39)57(86)71-41(25-17-29-69-61(65)66)51(80)49(37(5)6)59(88)73-42(23-15-27-63)52(81)75-45/h9-14,19-22,35-38,41-50H,15-18,23-34,63-64H2,1-8H3,(H,71,86)(H,72,87)(H,73,88)(H,74,89)(H,75,81)(H,76,82)(H,77,84)(H,78,85)(H,79,83)(H4,65,66,69)(H4,67,68,70)/t41-,42-,43-,44-,45-,46-,47+,48+,49-,50-/m0/s1.

What are the key properties of 2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine?

2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine has a molecular weight of 1244.60 g/mol, XLogP of -0.98, 24 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine is sourced from PubChem (CID 66561932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).