(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxylic acid

C59H79N13O11 — CID 25175729

About (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxylic acid

(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxylic acid (PubChem CID 25175729) has the molecular formula C59H79N13O11 and a molecular weight of 1146.36 g/mol. Its IUPAC name is (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxylic acid.

Molecular Properties

• Compound Name: (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxylic acid
• PubChem CID: 25175729
• Molecular Formula: C59H79N13O11
• Molecular Weight: 1146.36 g/mol
• Exact Mass: 1145.60
• IUPAC Name: (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxylic acid
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(CN3CCOCC3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C1=O
• InChI: InChI=1S/C59H79N13O11/c1-3-4-15-44(65-36(2)73)52(75)70-49-32-51(74)62-23-10-9-17-46(58(81)82)67-55(78)48(30-41-33-64-43-16-8-7-14-42(41)43)68-53(76)45(18-11-24-63-59(60)61)66-54(77)47(29-37-19-21-38(22-20-37)34-71-25-27-83-28-26-71)69-56(79)50-31-39-12-5-6-13-40(39)35-72(50)57(49)80/h5-8,12-14,16,19-22,33,44-50,64H,3-4,9-11,15,17-18,23-32,34-35H2,1-2H3,(H,62,74)(H,65,73)(H,66,77)(H,67,78)(H,68,76)(H,69,79)(H,70,75)(H,81,82)(H4,60,61,63)/t44-,45-,46-,47+,48-,49-,50-/m0/s1
• InChIKey: XQKBWVJYLPPFSU-COINPRIXSA-N
• XLogP: 0.69
• TPSA: 353.97 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.36
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

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 (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxylic acid?

The IUPAC name of (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxylic acid (CID 25175729) is (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxylic acid.

What is the SMILES notation for (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxylic acid?

The canonical SMILES for (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxylic acid is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(CN3CCOCC3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C1=O.

What is the InChIKey of (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxylic acid?

The InChIKey is XQKBWVJYLPPFSU-COINPRIXSA-N. The full InChI is InChI=1S/C59H79N13O11/c1-3-4-15-44(65-36(2)73)52(75)70-49-32-51(74)62-23-10-9-17-46(58(81)82)67-55(78)48(30-41-33-64-43-16-8-7-14-42(41)43)68-53(76)45(18-11-24-63-59(60)61)66-54(77)47(29-37-19-21-38(22-20-37)34-71-25-27-83-28-26-71)69-56(79)50-31-39-12-5-6-13-40(39)35-72(50)57(49)80/h5-8,12-14,16,19-22,33,44-50,64H,3-4,9-11,15,17-18,23-32,34-35H2,1-2H3,(H,62,74)(H,65,73)(H,66,77)(H,67,78)(H,68,76)(H,69,79)(H,70,75)(H,81,82)(H4,60,61,63)/t44-,45-,46-,47+,48-,49-,50-/m0/s1.

What are the key properties of (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxylic acid?

(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxylic acid has a molecular weight of 1146.36 g/mol, XLogP of 0.69, 17 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxylic acid is sourced from PubChem (CID 25175729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).