(6S,9S,12S,15R,18S,21S)-21-[[(2S)-2-acetamidohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,25,26-octazabicyclo[21.3.0]hexacosa-23,25-diene-6-carboxamide

C55H71N17O8 — CID 162672837

About (6S,9S,12S,15R,18S,21S)-21-[[(2S)-2-acetamidohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,25,26-octazabicyclo[21.3.0]hexacosa-23,25-diene-6-carboxamide

(6S,9S,12S,15R,18S,21S)-21-[[(2S)-2-acetamidohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,25,26-octazabicyclo[21.3.0]hexacosa-23,25-diene-6-carboxamide (PubChem CID 162672837) has the molecular formula C55H71N17O8 and a molecular weight of 1098.28 g/mol. Its IUPAC name is (6S,9S,12S,15R,18S,21S)-21-[[(2S)-2-acetamidohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,25,26-octazabicyclo[21.3.0]hexacosa-23,25-diene-6-carboxamide.

Molecular Properties

• Compound Name: (6S,9S,12S,15R,18S,21S)-21-[[(2S)-2-acetamidohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,25,26-octazabicyclo[21.3.0]hexacosa-23,25-diene-6-carboxamide
• PubChem CID: 162672837
• Molecular Formula: C55H71N17O8
• Molecular Weight: 1098.28 g/mol
• Exact Mass: 1097.57
• IUPAC Name: (6S,9S,12S,15R,18S,21S)-21-[[(2S)-2-acetamidohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,25,26-octazabicyclo[21.3.0]hexacosa-23,25-diene-6-carboxamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1Cc2cnnn2CCCC[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](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C55H71N17O8/c1-3-4-15-42(64-32(2)73)49(75)70-47-27-38-30-63-71-72(38)22-10-9-17-41(48(56)74)65-52(78)45(25-36-28-61-40-16-8-7-14-39(36)40)68-50(76)43(18-11-21-60-55(57)58)66-51(77)44(24-33-19-20-34-12-5-6-13-35(34)23-33)67-53(79)46(69-54(47)80)26-37-29-59-31-62-37/h5-8,12-14,16,19-20,23,28-31,41-47,61H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,56,74)(H,59,62)(H,64,73)(H,65,78)(H,66,77)(H,67,79)(H,68,76)(H,69,80)(H,70,75)(H4,57,58,60)/t41-,42-,43-,44+,45-,46-,47-/m0/s1
• InChIKey: DYRPZKYWKBUEOV-MREPYCEBSA-N
• XLogP: 0.23
• TPSA: 386.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.28
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

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 (6S,9S,12S,15R,18S,21S)-21-[[(2S)-2-acetamidohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,25,26-octazabicyclo[21.3.0]hexacosa-23,25-diene-6-carboxamide?

The IUPAC name of (6S,9S,12S,15R,18S,21S)-21-[[(2S)-2-acetamidohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,25,26-octazabicyclo[21.3.0]hexacosa-23,25-diene-6-carboxamide (CID 162672837) is (6S,9S,12S,15R,18S,21S)-21-[[(2S)-2-acetamidohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,25,26-octazabicyclo[21.3.0]hexacosa-23,25-diene-6-carboxamide.

What is the SMILES notation for (6S,9S,12S,15R,18S,21S)-21-[[(2S)-2-acetamidohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,25,26-octazabicyclo[21.3.0]hexacosa-23,25-diene-6-carboxamide?

The canonical SMILES for (6S,9S,12S,15R,18S,21S)-21-[[(2S)-2-acetamidohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,25,26-octazabicyclo[21.3.0]hexacosa-23,25-diene-6-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1Cc2cnnn2CCCC[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](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (6S,9S,12S,15R,18S,21S)-21-[[(2S)-2-acetamidohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,25,26-octazabicyclo[21.3.0]hexacosa-23,25-diene-6-carboxamide?

The InChIKey is DYRPZKYWKBUEOV-MREPYCEBSA-N. The full InChI is InChI=1S/C55H71N17O8/c1-3-4-15-42(64-32(2)73)49(75)70-47-27-38-30-63-71-72(38)22-10-9-17-41(48(56)74)65-52(78)45(25-36-28-61-40-16-8-7-14-39(36)40)68-50(76)43(18-11-21-60-55(57)58)66-51(77)44(24-33-19-20-34-12-5-6-13-35(34)23-33)67-53(79)46(69-54(47)80)26-37-29-59-31-62-37/h5-8,12-14,16,19-20,23,28-31,41-47,61H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,56,74)(H,59,62)(H,64,73)(H,65,78)(H,66,77)(H,67,79)(H,68,76)(H,69,80)(H,70,75)(H4,57,58,60)/t41-,42-,43-,44+,45-,46-,47-/m0/s1.

What are the key properties of (6S,9S,12S,15R,18S,21S)-21-[[(2S)-2-acetamidohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,25,26-octazabicyclo[21.3.0]hexacosa-23,25-diene-6-carboxamide?

(6S,9S,12S,15R,18S,21S)-21-[[(2S)-2-acetamidohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,25,26-octazabicyclo[21.3.0]hexacosa-23,25-diene-6-carboxamide has a molecular weight of 1098.28 g/mol, XLogP of 0.23, 17 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S,15R,18S,21S)-21-[[(2S)-2-acetamidohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,25,26-octazabicyclo[21.3.0]hexacosa-23,25-diene-6-carboxamide is sourced from PubChem (CID 162672837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).