(5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide

C51H69N17O8 — CID 118722936

IUPAC(5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cn(nn2)CCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C51H69N17O8/c1-3-4-15-38(59-30(2)69)45(71)62-40-20-19-33-28-68(67-66-33)22-11-18-37(44(52)70)60-49(75)42(24-32-26-57-36-16-9-8-14-35(32)36)64-46(72)39(17-10-21-56-51(53)54)61-48(74)41(23-31-12-6-5-7-13-31)63-50(76)43(65-47(40)73)25-34-27-55-29-58-34/h5-9,12-14,16,26-29,37-43,57H,3-4,10-11,15,17-25H2,1-2H3,(H2,52,70)(H,55,58)(H,59,69)(H,60,75)(H,61,74)(H,62,71)(H,63,76)(H,64,72)(H,65,73)(H4,53,54,56)/t37-,38-,39-,40-,41+,42-,43-/m0/s1
InChIKeyKRBJCNKRJSCANK-PMHRFVFWSA-N
MW1048.22 g/mol
LogP-0.92
Rot. Bonds17

About (5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide

(5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide (PubChem CID 118722936) has the molecular formula C51H69N17O8 and a molecular weight of 1048.22 g/mol. Its IUPAC name is (5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide.

Molecular Properties

Compound Name(5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide
PubChem CID118722936
Molecular FormulaC51H69N17O8
Molecular Weight1048.22 g/mol
Exact Mass1047.55
IUPAC Name(5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cn(nn2)CCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C51H69N17O8/c1-3-4-15-38(59-30(2)69)45(71)62-40-20-19-33-28-68(67-66-33)22-11-18-37(44(52)70)60-49(75)42(24-32-26-57-36-16-9-8-14-35(32)36)64-46(72)39(17-10-21-56-51(53)54)61-48(74)41(23-31-12-6-5-7-13-31)63-50(76)43(65-47(40)73)25-34-27-55-29-58-34/h5-9,12-14,16,26-29,37-43,57H,3-4,10-11,15,17-25H2,1-2H3,(H2,52,70)(H,55,58)(H,59,69)(H,60,75)(H,61,74)(H,62,71)(H,63,76)(H,64,72)(H,65,73)(H4,53,54,56)/t37-,38-,39-,40-,41+,42-,43-/m0/s1
InChIKeyKRBJCNKRJSCANK-PMHRFVFWSA-N
XLogP-0.92
TPSA386.37 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.22
LogP ≤ 5-0.92
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

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'}

Analyze (5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide?
The IUPAC name of (5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide (CID 118722936) is (5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide.
What is the SMILES notation for (5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide?
The canonical SMILES for (5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cn(nn2)CCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.
What is the InChIKey of (5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide?
The InChIKey is KRBJCNKRJSCANK-PMHRFVFWSA-N. The full InChI is InChI=1S/C51H69N17O8/c1-3-4-15-38(59-30(2)69)45(71)62-40-20-19-33-28-68(67-66-33)22-11-18-37(44(52)70)60-49(75)42(24-32-26-57-36-16-9-8-14-35(32)36)64-46(72)39(17-10-21-56-51(53)54)61-48(74)41(23-31-12-6-5-7-13-31)63-50(76)43(65-47(40)73)25-34-27-55-29-58-34/h5-9,12-14,16,26-29,37-43,57H,3-4,10-11,15,17-25H2,1-2H3,(H2,52,70)(H,55,58)(H,59,69)(H,60,75)(H,61,74)(H,62,71)(H,63,76)(H,64,72)(H,65,73)(H4,53,54,56)/t37-,38-,39-,40-,41+,42-,43-/m0/s1.
What are the key properties of (5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide?
(5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide has a molecular weight of 1048.22 g/mol, XLogP of -0.92, 17 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide is sourced from PubChem (CID 118722936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).