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

C56H75N15O10 — CID 88590621

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

(3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20,25-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid (PubChem CID 88590621) has the molecular formula C56H75N15O10 and a molecular weight of 1118.31 g/mol. Its IUPAC name is (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20,25-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid.

Molecular Properties

• Compound Name: (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20,25-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid
• PubChem CID: 88590621
• Molecular Formula: C56H75N15O10
• Molecular Weight: 1118.31 g/mol
• Exact Mass: 1117.58
• IUPAC Name: (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20,25-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)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](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](Cc3ccccc3)CN2C1=O
• InChI: InChI=1S/C56H75N15O10/c1-33(72)65-40(21-12-24-62-55(57)58)48(74)70-45-30-47(73)61-23-11-10-20-42(54(80)81)67-51(77)44(29-37-31-64-39-19-9-8-18-38(37)39)68-49(75)41(22-13-25-63-56(59)60)66-50(76)43(27-35-16-6-3-7-17-35)69-52(78)46-28-36(32-71(46)53(45)79)26-34-14-4-2-5-15-34/h2-9,14-19,31,36,40-46,64H,10-13,20-30,32H2,1H3,(H,61,73)(H,65,72)(H,66,76)(H,67,77)(H,68,75)(H,69,78)(H,70,74)(H,80,81)(H4,57,58,62)(H4,59,60,63)/t36-,40+,41+,42+,43-,44+,45+,46+/m1/s1
• InChIKey: QUPAIISZNICYDJ-QSFBAMIESA-N
• XLogP: -0.78
• TPSA: 405.90 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.31
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	11

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-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20,25-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid?

The IUPAC name of (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20,25-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid (CID 88590621) is (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20,25-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid.

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

The canonical SMILES for (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20,25-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid is CC(=O)N[C@@H](CCCN=C(N)N)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](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](Cc3ccccc3)CN2C1=O.

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

The InChIKey is QUPAIISZNICYDJ-QSFBAMIESA-N. The full InChI is InChI=1S/C56H75N15O10/c1-33(72)65-40(21-12-24-62-55(57)58)48(74)70-45-30-47(73)61-23-11-10-20-42(54(80)81)67-51(77)44(29-37-31-64-39-19-9-8-18-38(37)39)68-49(75)41(22-13-25-63-56(59)60)66-50(76)43(27-35-16-6-3-7-17-35)69-52(78)46-28-36(32-71(46)53(45)79)26-34-14-4-2-5-15-34/h2-9,14-19,31,36,40-46,64H,10-13,20-30,32H2,1H3,(H,61,73)(H,65,72)(H,66,76)(H,67,77)(H,68,75)(H,69,78)(H,70,74)(H,80,81)(H4,57,58,62)(H4,59,60,63)/t36-,40+,41+,42+,43-,44+,45+,46+/m1/s1.

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

(3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20,25-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid has a molecular weight of 1118.31 g/mol, XLogP of -0.78, 18 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20,25-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid is sourced from PubChem (CID 88590621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).