(9S,17S,20S,23S,26R)-9-[[(2S)-2-acetamidohexanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-26-(naphthalen-2-ylmethyl)-8,11,19,22,25,28-hexaoxo-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide

C55H75N13O9 — CID 10887643

About (9S,17S,20S,23S,26R)-9-[[(2S)-2-acetamidohexanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-26-(naphthalen-2-ylmethyl)-8,11,19,22,25,28-hexaoxo-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide

(9S,17S,20S,23S,26R)-9-[[(2S)-2-acetamidohexanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-26-(naphthalen-2-ylmethyl)-8,11,19,22,25,28-hexaoxo-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide (PubChem CID 10887643) has the molecular formula C55H75N13O9 and a molecular weight of 1062.29 g/mol. Its IUPAC name is (9S,17S,20S,23S,26R)-9-[[(2S)-2-acetamidohexanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-26-(naphthalen-2-ylmethyl)-8,11,19,22,25,28-hexaoxo-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide.

Molecular Properties

• Compound Name: (9S,17S,20S,23S,26R)-9-[[(2S)-2-acetamidohexanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-26-(naphthalen-2-ylmethyl)-8,11,19,22,25,28-hexaoxo-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide
• PubChem CID: 10887643
• Molecular Formula: C55H75N13O9
• Molecular Weight: 1062.29 g/mol
• Exact Mass: 1061.58
• IUPAC Name: (9S,17S,20S,23S,26R)-9-[[(2S)-2-acetamidohexanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-26-(naphthalen-2-ylmethyl)-8,11,19,22,25,28-hexaoxo-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)C2(CCCCC2)NC1=O
• InChI: InChI=1S/C55H75N13O9/c1-3-4-18-41(62-33(2)69)48(72)66-45-31-46(70)59-26-13-10-20-40(47(56)71)63-51(75)44(30-37-32-61-39-19-9-8-17-38(37)39)65-49(73)42(21-14-27-60-54(57)58)64-50(74)43(29-34-22-23-35-15-6-7-16-36(35)28-34)67-53(77)55(68-52(45)76)24-11-5-12-25-55/h6-9,15-17,19,22-23,28,32,40-45,61H,3-5,10-14,18,20-21,24-27,29-31H2,1-2H3,(H2,56,71)(H,59,70)(H,62,69)(H,63,75)(H,64,74)(H,65,73)(H,66,72)(H,67,77)(H,68,76)(H4,57,58,60)/t40-,41-,42-,43+,44-,45-/m0/s1
• InChIKey: FDLHDUZIGJCBAK-CPPKSIGKSA-N
• XLogP: 1.27
• TPSA: 356.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.29
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

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 (9S,17S,20S,23S,26R)-9-[[(2S)-2-acetamidohexanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-26-(naphthalen-2-ylmethyl)-8,11,19,22,25,28-hexaoxo-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide?

The IUPAC name of (9S,17S,20S,23S,26R)-9-[[(2S)-2-acetamidohexanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-26-(naphthalen-2-ylmethyl)-8,11,19,22,25,28-hexaoxo-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide (CID 10887643) is (9S,17S,20S,23S,26R)-9-[[(2S)-2-acetamidohexanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-26-(naphthalen-2-ylmethyl)-8,11,19,22,25,28-hexaoxo-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide.

What is the SMILES notation for (9S,17S,20S,23S,26R)-9-[[(2S)-2-acetamidohexanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-26-(naphthalen-2-ylmethyl)-8,11,19,22,25,28-hexaoxo-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide?

The canonical SMILES for (9S,17S,20S,23S,26R)-9-[[(2S)-2-acetamidohexanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-26-(naphthalen-2-ylmethyl)-8,11,19,22,25,28-hexaoxo-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)C2(CCCCC2)NC1=O.

What is the InChIKey of (9S,17S,20S,23S,26R)-9-[[(2S)-2-acetamidohexanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-26-(naphthalen-2-ylmethyl)-8,11,19,22,25,28-hexaoxo-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide?

The InChIKey is FDLHDUZIGJCBAK-CPPKSIGKSA-N. The full InChI is InChI=1S/C55H75N13O9/c1-3-4-18-41(62-33(2)69)48(72)66-45-31-46(70)59-26-13-10-20-40(47(56)71)63-51(75)44(30-37-32-61-39-19-9-8-17-38(37)39)65-49(73)42(21-14-27-60-54(57)58)64-50(74)43(29-34-22-23-35-15-6-7-16-36(35)28-34)67-53(77)55(68-52(45)76)24-11-5-12-25-55/h6-9,15-17,19,22-23,28,32,40-45,61H,3-5,10-14,18,20-21,24-27,29-31H2,1-2H3,(H2,56,71)(H,59,70)(H,62,69)(H,63,75)(H,64,74)(H,65,73)(H,66,72)(H,67,77)(H,68,76)(H4,57,58,60)/t40-,41-,42-,43+,44-,45-/m0/s1.

What are the key properties of (9S,17S,20S,23S,26R)-9-[[(2S)-2-acetamidohexanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-26-(naphthalen-2-ylmethyl)-8,11,19,22,25,28-hexaoxo-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide?

(9S,17S,20S,23S,26R)-9-[[(2S)-2-acetamidohexanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-26-(naphthalen-2-ylmethyl)-8,11,19,22,25,28-hexaoxo-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide has a molecular weight of 1062.29 g/mol, XLogP of 1.27, 15 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,17S,20S,23S,26R)-9-[[(2S)-2-acetamidohexanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-26-(naphthalen-2-ylmethyl)-8,11,19,22,25,28-hexaoxo-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide is sourced from PubChem (CID 10887643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).