1-[3-[(2S,5S,8S,11S,14S,17S,23S,26S)-26-benzyl-11,14-bis(3-carbamimidamidopropyl)-17,23-bis(1H-imidazol-4-ylmethyl)-5,8-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine

C63H82N24O9 — CID 52948387

About 1-[3-[(2S,5S,8S,11S,14S,17S,23S,26S)-26-benzyl-11,14-bis(3-carbamimidamidopropyl)-17,23-bis(1H-imidazol-4-ylmethyl)-5,8-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine

1-[3-[(2S,5S,8S,11S,14S,17S,23S,26S)-26-benzyl-11,14-bis(3-carbamimidamidopropyl)-17,23-bis(1H-imidazol-4-ylmethyl)-5,8-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine (PubChem CID 52948387) has the molecular formula C63H82N24O9 and a molecular weight of 1319.51 g/mol. Its IUPAC name is 1-[3-[(2S,5S,8S,11S,14S,17S,23S,26S)-26-benzyl-11,14-bis(3-carbamimidamidopropyl)-17,23-bis(1H-imidazol-4-ylmethyl)-5,8-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[(2S,5S,8S,11S,14S,17S,23S,26S)-26-benzyl-11,14-bis(3-carbamimidamidopropyl)-17,23-bis(1H-imidazol-4-ylmethyl)-5,8-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine
• PubChem CID: 52948387
• Molecular Formula: C63H82N24O9
• Molecular Weight: 1319.51 g/mol
• Exact Mass: 1318.67
• IUPAC Name: 1-[3-[(2S,5S,8S,11S,14S,17S,23S,26S)-26-benzyl-11,14-bis(3-carbamimidamidopropyl)-17,23-bis(1H-imidazol-4-ylmethyl)-5,8-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O
• InChI: InChI=1S/C63H82N24O9/c64-61(65)72-20-8-17-44-54(90)81-45(18-9-21-73-62(66)67)56(92)87-50(26-38-30-70-33-78-38)53(89)77-32-52(88)80-51(27-39-31-71-34-79-39)60(96)84-47(23-35-11-2-1-3-12-35)57(93)82-46(19-10-22-74-63(68)69)55(91)85-49(25-37-29-76-43-16-7-5-14-41(37)43)59(95)86-48(58(94)83-44)24-36-28-75-42-15-6-4-13-40(36)42/h1-7,11-16,28-31,33-34,44-51,75-76H,8-10,17-27,32H2,(H,70,78)(H,71,79)(H,77,89)(H,80,88)(H,81,90)(H,82,93)(H,83,94)(H,84,96)(H,85,91)(H,86,95)(H,87,92)(H4,64,65,72)(H4,66,67,73)(H4,68,69,74)/t44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
• InChIKey: FXNPGVZFXZZLAI-HTSIWFDASA-N
• XLogP: -2.59
• TPSA: 536.54 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.51
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	14

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,23S,26S)-26-benzyl-11,14-bis(3-carbamimidamidopropyl)-17,23-bis(1H-imidazol-4-ylmethyl)-5,8-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine?

The IUPAC name of 1-[3-[(2S,5S,8S,11S,14S,17S,23S,26S)-26-benzyl-11,14-bis(3-carbamimidamidopropyl)-17,23-bis(1H-imidazol-4-ylmethyl)-5,8-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine (CID 52948387) is 1-[3-[(2S,5S,8S,11S,14S,17S,23S,26S)-26-benzyl-11,14-bis(3-carbamimidamidopropyl)-17,23-bis(1H-imidazol-4-ylmethyl)-5,8-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine.

What is the SMILES notation for 1-[3-[(2S,5S,8S,11S,14S,17S,23S,26S)-26-benzyl-11,14-bis(3-carbamimidamidopropyl)-17,23-bis(1H-imidazol-4-ylmethyl)-5,8-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine?

The canonical SMILES for 1-[3-[(2S,5S,8S,11S,14S,17S,23S,26S)-26-benzyl-11,14-bis(3-carbamimidamidopropyl)-17,23-bis(1H-imidazol-4-ylmethyl)-5,8-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O.

What is the InChIKey of 1-[3-[(2S,5S,8S,11S,14S,17S,23S,26S)-26-benzyl-11,14-bis(3-carbamimidamidopropyl)-17,23-bis(1H-imidazol-4-ylmethyl)-5,8-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine?

The InChIKey is FXNPGVZFXZZLAI-HTSIWFDASA-N. The full InChI is InChI=1S/C63H82N24O9/c64-61(65)72-20-8-17-44-54(90)81-45(18-9-21-73-62(66)67)56(92)87-50(26-38-30-70-33-78-38)53(89)77-32-52(88)80-51(27-39-31-71-34-79-39)60(96)84-47(23-35-11-2-1-3-12-35)57(93)82-46(19-10-22-74-63(68)69)55(91)85-49(25-37-29-76-43-16-7-5-14-41(37)43)59(95)86-48(58(94)83-44)24-36-28-75-42-15-6-4-13-40(36)42/h1-7,11-16,28-31,33-34,44-51,75-76H,8-10,17-27,32H2,(H,70,78)(H,71,79)(H,77,89)(H,80,88)(H,81,90)(H,82,93)(H,83,94)(H,84,96)(H,85,91)(H,86,95)(H,87,92)(H4,64,65,72)(H4,66,67,73)(H4,68,69,74)/t44-,45-,46-,47-,48-,49-,50-,51-/m0/s1.

What are the key properties of 1-[3-[(2S,5S,8S,11S,14S,17S,23S,26S)-26-benzyl-11,14-bis(3-carbamimidamidopropyl)-17,23-bis(1H-imidazol-4-ylmethyl)-5,8-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine?

1-[3-[(2S,5S,8S,11S,14S,17S,23S,26S)-26-benzyl-11,14-bis(3-carbamimidamidopropyl)-17,23-bis(1H-imidazol-4-ylmethyl)-5,8-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine has a molecular weight of 1319.51 g/mol, XLogP of -2.59, 22 rotatable bonds, 22 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2S,5S,8S,11S,14S,17S,23S,26S)-26-benzyl-11,14-bis(3-carbamimidamidopropyl)-17,23-bis(1H-imidazol-4-ylmethyl)-5,8-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine is sourced from PubChem (CID 52948387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).