(2S,5R,8S,11S,14S)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,26-hexaoxo-1,4,7,10,13,19-hexazacyclohexacosane-14-carboxamide

C49H63N13O7 — CID 11847574

About (2S,5R,8S,11S,14S)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,26-hexaoxo-1,4,7,10,13,19-hexazacyclohexacosane-14-carboxamide

(2S,5R,8S,11S,14S)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,26-hexaoxo-1,4,7,10,13,19-hexazacyclohexacosane-14-carboxamide (PubChem CID 11847574) has the molecular formula C49H63N13O7 and a molecular weight of 946.13 g/mol. Its IUPAC name is (2S,5R,8S,11S,14S)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,26-hexaoxo-1,4,7,10,13,19-hexazacyclohexacosane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,14S)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,26-hexaoxo-1,4,7,10,13,19-hexazacyclohexacosane-14-carboxamide
• PubChem CID: 11847574
• Molecular Formula: C49H63N13O7
• Molecular Weight: 946.13 g/mol
• Exact Mass: 945.50
• IUPAC Name: (2S,5R,8S,11S,14S)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,26-hexaoxo-1,4,7,10,13,19-hexazacyclohexacosane-14-carboxamide
• SMILES: NC(=O)[C@@H]1CCCCNC(=O)CCCCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
• InChI: InChI=1S/C49H63N13O7/c50-44(65)37-15-8-9-21-54-42(63)17-2-1-3-18-43(64)58-41(26-34-28-53-29-57-34)48(69)61-39(24-30-19-20-31-11-4-5-12-32(31)23-30)46(67)60-38(16-10-22-55-49(51)52)45(66)62-40(47(68)59-37)25-33-27-56-36-14-7-6-13-35(33)36/h4-7,11-14,19-20,23,27-29,37-41,56H,1-3,8-10,15-18,21-22,24-26H2,(H2,50,65)(H,53,57)(H,54,63)(H,58,64)(H,59,68)(H,60,67)(H,61,69)(H,62,66)(H4,51,52,55)/t37-,38-,39+,40-,41-/m0/s1
• InChIKey: XKJAJTRZEVWTDP-LIZQXKDQSA-N
• XLogP: 1.29
• TPSA: 326.56 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.13
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	9

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 (2S,5R,8S,11S,14S)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,26-hexaoxo-1,4,7,10,13,19-hexazacyclohexacosane-14-carboxamide?

The IUPAC name of (2S,5R,8S,11S,14S)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,26-hexaoxo-1,4,7,10,13,19-hexazacyclohexacosane-14-carboxamide (CID 11847574) is (2S,5R,8S,11S,14S)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,26-hexaoxo-1,4,7,10,13,19-hexazacyclohexacosane-14-carboxamide.

What is the SMILES notation for (2S,5R,8S,11S,14S)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,26-hexaoxo-1,4,7,10,13,19-hexazacyclohexacosane-14-carboxamide?

The canonical SMILES for (2S,5R,8S,11S,14S)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,26-hexaoxo-1,4,7,10,13,19-hexazacyclohexacosane-14-carboxamide is NC(=O)[C@@H]1CCCCNC(=O)CCCCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1.

What is the InChIKey of (2S,5R,8S,11S,14S)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,26-hexaoxo-1,4,7,10,13,19-hexazacyclohexacosane-14-carboxamide?

The InChIKey is XKJAJTRZEVWTDP-LIZQXKDQSA-N. The full InChI is InChI=1S/C49H63N13O7/c50-44(65)37-15-8-9-21-54-42(63)17-2-1-3-18-43(64)58-41(26-34-28-53-29-57-34)48(69)61-39(24-30-19-20-31-11-4-5-12-32(31)23-30)46(67)60-38(16-10-22-55-49(51)52)45(66)62-40(47(68)59-37)25-33-27-56-36-14-7-6-13-35(33)36/h4-7,11-14,19-20,23,27-29,37-41,56H,1-3,8-10,15-18,21-22,24-26H2,(H2,50,65)(H,53,57)(H,54,63)(H,58,64)(H,59,68)(H,60,67)(H,61,69)(H,62,66)(H4,51,52,55)/t37-,38-,39+,40-,41-/m0/s1.

What are the key properties of (2S,5R,8S,11S,14S)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,26-hexaoxo-1,4,7,10,13,19-hexazacyclohexacosane-14-carboxamide?

(2S,5R,8S,11S,14S)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,26-hexaoxo-1,4,7,10,13,19-hexazacyclohexacosane-14-carboxamide has a molecular weight of 946.13 g/mol, XLogP of 1.29, 11 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,14S)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,26-hexaoxo-1,4,7,10,13,19-hexazacyclohexacosane-14-carboxamide is sourced from PubChem (CID 11847574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).