(3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenyl-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide

C59H75N13O9 — CID 162644475

About (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenyl-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide

(3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenyl-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide (PubChem CID 162644475) has the molecular formula C59H75N13O9 and a molecular weight of 1110.33 g/mol. Its IUPAC name is (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenyl-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide.

Molecular Properties

• Compound Name: (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenyl-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
• PubChem CID: 162644475
• Molecular Formula: C59H75N13O9
• Molecular Weight: 1110.33 g/mol
• Exact Mass: 1109.58
• IUPAC Name: (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenyl-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-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)[C@@H]2C[C@H](c3ccccc3)CN2C1=O
• InChI: InChI=1S/C59H75N13O9/c1-3-4-20-45(66-35(2)73)53(76)71-49-32-51(74)63-26-13-12-22-44(52(60)75)67-56(79)48(30-40-33-65-43-21-11-10-19-42(40)43)69-54(77)46(23-14-27-64-59(61)62)68-55(78)47(29-36-24-25-38-17-8-9-18-39(38)28-36)70-57(80)50-31-41(34-72(50)58(49)81)37-15-6-5-7-16-37/h5-11,15-19,21,24-25,28,33,41,44-50,65H,3-4,12-14,20,22-23,26-27,29-32,34H2,1-2H3,(H2,60,75)(H,63,74)(H,66,73)(H,67,79)(H,68,78)(H,69,77)(H,70,80)(H,71,76)(H4,61,62,64)/t41-,44-,45-,46-,47+,48-,49-,50-/m0/s1
• InChIKey: YVHWYCKBKQBQLH-PWDPXLITSA-N
• XLogP: 1.84
• TPSA: 347.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.33
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	11
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 (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenyl-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide?

The IUPAC name of (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenyl-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide (CID 162644475) is (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenyl-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide.

What is the SMILES notation for (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenyl-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide?

The canonical SMILES for (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenyl-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-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)[C@@H]2C[C@H](c3ccccc3)CN2C1=O.

What is the InChIKey of (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenyl-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide?

The InChIKey is YVHWYCKBKQBQLH-PWDPXLITSA-N. The full InChI is InChI=1S/C59H75N13O9/c1-3-4-20-45(66-35(2)73)53(76)71-49-32-51(74)63-26-13-12-22-44(52(60)75)67-56(79)48(30-40-33-65-43-21-11-10-19-42(40)43)69-54(77)46(23-14-27-64-59(61)62)68-55(78)47(29-36-24-25-38-17-8-9-18-39(38)28-36)70-57(80)50-31-41(34-72(50)58(49)81)37-15-6-5-7-16-37/h5-11,15-19,21,24-25,28,33,41,44-50,65H,3-4,12-14,20,22-23,26-27,29-32,34H2,1-2H3,(H2,60,75)(H,63,74)(H,66,73)(H,67,79)(H,68,78)(H,69,77)(H,70,80)(H,71,76)(H4,61,62,64)/t41-,44-,45-,46-,47+,48-,49-,50-/m0/s1.

What are the key properties of (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenyl-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide?

(3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenyl-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide has a molecular weight of 1110.33 g/mol, XLogP of 1.84, 16 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenyl-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide is sourced from PubChem (CID 162644475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).