1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,8,11,14-tetrakis(3-carbamimidamidopropyl)-17,20,23,26,29,32-hexakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]guanidine

C96H120N32O11 — CID 171357494

About 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,8,11,14-tetrakis(3-carbamimidamidopropyl)-17,20,23,26,29,32-hexakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]guanidine

1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,8,11,14-tetrakis(3-carbamimidamidopropyl)-17,20,23,26,29,32-hexakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]guanidine (PubChem CID 171357494) has the molecular formula C96H120N32O11 and a molecular weight of 1898.23 g/mol. Its IUPAC name is 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,8,11,14-tetrakis(3-carbamimidamidopropyl)-17,20,23,26,29,32-hexakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,8,11,14-tetrakis(3-carbamimidamidopropyl)-17,20,23,26,29,32-hexakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]guanidine
• PubChem CID: 171357494
• Molecular Formula: C96H120N32O11
• Molecular Weight: 1898.23 g/mol
• Exact Mass: 1896.98
• IUPAC Name: 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,8,11,14-tetrakis(3-carbamimidamidopropyl)-17,20,23,26,29,32-hexakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]guanidine
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC1=O
• InChI: InChI=1S/C96H120N32O11/c97-92(98)107-35-13-30-70-81(129)119-72(32-15-37-109-94(101)102)83(131)121-74(34-17-39-111-96(105)106)85(133)123-76(41-53-47-113-65-25-8-2-19-59(53)65)87(135)125-78(43-55-49-115-67-27-10-4-21-61(55)67)89(137)127-80(45-57-51-117-69-29-12-6-23-63(57)69)91(139)128-79(44-56-50-116-68-28-11-5-22-62(56)68)90(138)126-77(42-54-48-114-66-26-9-3-20-60(54)66)88(136)124-75(40-52-46-112-64-24-7-1-18-58(52)64)86(134)122-73(33-16-38-110-95(103)104)84(132)120-71(82(130)118-70)31-14-36-108-93(99)100/h1-12,18-29,46-51,70-80,112-117H,13-17,30-45H2,(H,118,130)(H,119,129)(H,120,132)(H,121,131)(H,122,134)(H,123,133)(H,124,136)(H,125,135)(H,126,138)(H,127,137)(H,128,139)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1
• InChIKey: IBSAECSLLJMQTI-AXMVVCTNSA-N
• XLogP: 0.99
• TPSA: 724.34 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1898.23
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	16

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,23S,26S,29S,32S)-5,8,11,14-tetrakis(3-carbamimidamidopropyl)-17,20,23,26,29,32-hexakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]guanidine?

The IUPAC name of 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,8,11,14-tetrakis(3-carbamimidamidopropyl)-17,20,23,26,29,32-hexakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]guanidine (CID 171357494) is 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,8,11,14-tetrakis(3-carbamimidamidopropyl)-17,20,23,26,29,32-hexakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]guanidine.

What is the SMILES notation for 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,8,11,14-tetrakis(3-carbamimidamidopropyl)-17,20,23,26,29,32-hexakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]guanidine?

The canonical SMILES for 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,8,11,14-tetrakis(3-carbamimidamidopropyl)-17,20,23,26,29,32-hexakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]guanidine is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC1=O.

What is the InChIKey of 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,8,11,14-tetrakis(3-carbamimidamidopropyl)-17,20,23,26,29,32-hexakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]guanidine?

The InChIKey is IBSAECSLLJMQTI-AXMVVCTNSA-N. The full InChI is InChI=1S/C96H120N32O11/c97-92(98)107-35-13-30-70-81(129)119-72(32-15-37-109-94(101)102)83(131)121-74(34-17-39-111-96(105)106)85(133)123-76(41-53-47-113-65-25-8-2-19-59(53)65)87(135)125-78(43-55-49-115-67-27-10-4-21-61(55)67)89(137)127-80(45-57-51-117-69-29-12-6-23-63(57)69)91(139)128-79(44-56-50-116-68-28-11-5-22-62(56)68)90(138)126-77(42-54-48-114-66-26-9-3-20-60(54)66)88(136)124-75(40-52-46-112-64-24-7-1-18-58(52)64)86(134)122-73(33-16-38-110-95(103)104)84(132)120-71(82(130)118-70)31-14-36-108-93(99)100/h1-12,18-29,46-51,70-80,112-117H,13-17,30-45H2,(H,118,130)(H,119,129)(H,120,132)(H,121,131)(H,122,134)(H,123,133)(H,124,136)(H,125,135)(H,126,138)(H,127,137)(H,128,139)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1.

What are the key properties of 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,8,11,14-tetrakis(3-carbamimidamidopropyl)-17,20,23,26,29,32-hexakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]guanidine?

1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,8,11,14-tetrakis(3-carbamimidamidopropyl)-17,20,23,26,29,32-hexakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]guanidine has a molecular weight of 1898.23 g/mol, XLogP of 0.99, 32 rotatable bonds, 32 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-5,8,11,14-tetrakis(3-carbamimidamidopropyl)-17,20,23,26,29,32-hexakis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propyl]guanidine is sourced from PubChem (CID 171357494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).