2-[(3S,9S,13R,16S,19S,22S,25S,29R,32S,35R)-16,25-dibenzyl-9,32-bis(3-carbamimidamidopropyl)-19-(carboxymethyl)-13,29-dinaphthalen-1-yl-2,8,11,15,18,21,24,27,31,34-decaoxo-1,7,10,14,17,20,23,26,30,33-decazatricyclo[33.3.0.03,7]octatriacontan-22-yl]acetic acid

C74H88N16O14 — CID 164614792

About 2-[(3S,9S,13R,16S,19S,22S,25S,29R,32S,35R)-16,25-dibenzyl-9,32-bis(3-carbamimidamidopropyl)-19-(carboxymethyl)-13,29-dinaphthalen-1-yl-2,8,11,15,18,21,24,27,31,34-decaoxo-1,7,10,14,17,20,23,26,30,33-decazatricyclo[33.3.0.03,7]octatriacontan-22-yl]acetic acid

2-[(3S,9S,13R,16S,19S,22S,25S,29R,32S,35R)-16,25-dibenzyl-9,32-bis(3-carbamimidamidopropyl)-19-(carboxymethyl)-13,29-dinaphthalen-1-yl-2,8,11,15,18,21,24,27,31,34-decaoxo-1,7,10,14,17,20,23,26,30,33-decazatricyclo[33.3.0.03,7]octatriacontan-22-yl]acetic acid (PubChem CID 164614792) has the molecular formula C74H88N16O14 and a molecular weight of 1425.62 g/mol. Its IUPAC name is 2-[(3S,9S,13R,16S,19S,22S,25S,29R,32S,35R)-16,25-dibenzyl-9,32-bis(3-carbamimidamidopropyl)-19-(carboxymethyl)-13,29-dinaphthalen-1-yl-2,8,11,15,18,21,24,27,31,34-decaoxo-1,7,10,14,17,20,23,26,30,33-decazatricyclo[33.3.0.03,7]octatriacontan-22-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,9S,13R,16S,19S,22S,25S,29R,32S,35R)-16,25-dibenzyl-9,32-bis(3-carbamimidamidopropyl)-19-(carboxymethyl)-13,29-dinaphthalen-1-yl-2,8,11,15,18,21,24,27,31,34-decaoxo-1,7,10,14,17,20,23,26,30,33-decazatricyclo[33.3.0.03,7]octatriacontan-22-yl]acetic acid
• PubChem CID: 164614792
• Molecular Formula: C74H88N16O14
• Molecular Weight: 1425.62 g/mol
• Exact Mass: 1424.67
• IUPAC Name: 2-[(3S,9S,13R,16S,19S,22S,25S,29R,32S,35R)-16,25-dibenzyl-9,32-bis(3-carbamimidamidopropyl)-19-(carboxymethyl)-13,29-dinaphthalen-1-yl-2,8,11,15,18,21,24,27,31,34-decaoxo-1,7,10,14,17,20,23,26,30,33-decazatricyclo[33.3.0.03,7]octatriacontan-22-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C[C@H](c2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H](c2cccc3ccccc23)NC1=O
• InChI: InChI=1S/C74H88N16O14/c75-73(76)79-33-13-29-51-65(97)84-53(49-27-11-23-45-21-7-9-25-47(45)49)40-62(92)82-55(37-43-17-3-1-4-18-43)66(98)87-58(42-64(95)96)69(101)88-57(41-63(93)94)68(100)86-56(38-44-19-5-2-6-20-44)67(99)85-54(50-28-12-24-46-22-8-10-26-48(46)50)39-61(91)81-52(30-14-34-80-74(77)78)71(103)90-36-16-32-60(90)72(104)89-35-15-31-59(89)70(102)83-51/h1-12,17-28,51-60H,13-16,29-42H2,(H,81,91)(H,82,92)(H,83,102)(H,84,97)(H,85,99)(H,86,100)(H,87,98)(H,88,101)(H,93,94)(H,95,96)(H4,75,76,79)(H4,77,78,80)/t51-,52-,53+,54+,55-,56-,57-,58-,59+,60-/m0/s1
• InChIKey: AWYJBWCSLRPEPV-AAPQITJBSA-N
• XLogP: 1.65
• TPSA: 471.82 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.62
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	14

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 2-[(3S,9S,13R,16S,19S,22S,25S,29R,32S,35R)-16,25-dibenzyl-9,32-bis(3-carbamimidamidopropyl)-19-(carboxymethyl)-13,29-dinaphthalen-1-yl-2,8,11,15,18,21,24,27,31,34-decaoxo-1,7,10,14,17,20,23,26,30,33-decazatricyclo[33.3.0.03,7]octatriacontan-22-yl]acetic acid?

The IUPAC name of 2-[(3S,9S,13R,16S,19S,22S,25S,29R,32S,35R)-16,25-dibenzyl-9,32-bis(3-carbamimidamidopropyl)-19-(carboxymethyl)-13,29-dinaphthalen-1-yl-2,8,11,15,18,21,24,27,31,34-decaoxo-1,7,10,14,17,20,23,26,30,33-decazatricyclo[33.3.0.03,7]octatriacontan-22-yl]acetic acid (CID 164614792) is 2-[(3S,9S,13R,16S,19S,22S,25S,29R,32S,35R)-16,25-dibenzyl-9,32-bis(3-carbamimidamidopropyl)-19-(carboxymethyl)-13,29-dinaphthalen-1-yl-2,8,11,15,18,21,24,27,31,34-decaoxo-1,7,10,14,17,20,23,26,30,33-decazatricyclo[33.3.0.03,7]octatriacontan-22-yl]acetic acid.

What is the SMILES notation for 2-[(3S,9S,13R,16S,19S,22S,25S,29R,32S,35R)-16,25-dibenzyl-9,32-bis(3-carbamimidamidopropyl)-19-(carboxymethyl)-13,29-dinaphthalen-1-yl-2,8,11,15,18,21,24,27,31,34-decaoxo-1,7,10,14,17,20,23,26,30,33-decazatricyclo[33.3.0.03,7]octatriacontan-22-yl]acetic acid?

The canonical SMILES for 2-[(3S,9S,13R,16S,19S,22S,25S,29R,32S,35R)-16,25-dibenzyl-9,32-bis(3-carbamimidamidopropyl)-19-(carboxymethyl)-13,29-dinaphthalen-1-yl-2,8,11,15,18,21,24,27,31,34-decaoxo-1,7,10,14,17,20,23,26,30,33-decazatricyclo[33.3.0.03,7]octatriacontan-22-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C[C@H](c2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H](c2cccc3ccccc23)NC1=O.

What is the InChIKey of 2-[(3S,9S,13R,16S,19S,22S,25S,29R,32S,35R)-16,25-dibenzyl-9,32-bis(3-carbamimidamidopropyl)-19-(carboxymethyl)-13,29-dinaphthalen-1-yl-2,8,11,15,18,21,24,27,31,34-decaoxo-1,7,10,14,17,20,23,26,30,33-decazatricyclo[33.3.0.03,7]octatriacontan-22-yl]acetic acid?

The InChIKey is AWYJBWCSLRPEPV-AAPQITJBSA-N. The full InChI is InChI=1S/C74H88N16O14/c75-73(76)79-33-13-29-51-65(97)84-53(49-27-11-23-45-21-7-9-25-47(45)49)40-62(92)82-55(37-43-17-3-1-4-18-43)66(98)87-58(42-64(95)96)69(101)88-57(41-63(93)94)68(100)86-56(38-44-19-5-2-6-20-44)67(99)85-54(50-28-12-24-46-22-8-10-26-48(46)50)39-61(91)81-52(30-14-34-80-74(77)78)71(103)90-36-16-32-60(90)72(104)89-35-15-31-59(89)70(102)83-51/h1-12,17-28,51-60H,13-16,29-42H2,(H,81,91)(H,82,92)(H,83,102)(H,84,97)(H,85,99)(H,86,100)(H,87,98)(H,88,101)(H,93,94)(H,95,96)(H4,75,76,79)(H4,77,78,80)/t51-,52-,53+,54+,55-,56-,57-,58-,59+,60-/m0/s1.

What are the key properties of 2-[(3S,9S,13R,16S,19S,22S,25S,29R,32S,35R)-16,25-dibenzyl-9,32-bis(3-carbamimidamidopropyl)-19-(carboxymethyl)-13,29-dinaphthalen-1-yl-2,8,11,15,18,21,24,27,31,34-decaoxo-1,7,10,14,17,20,23,26,30,33-decazatricyclo[33.3.0.03,7]octatriacontan-22-yl]acetic acid?

2-[(3S,9S,13R,16S,19S,22S,25S,29R,32S,35R)-16,25-dibenzyl-9,32-bis(3-carbamimidamidopropyl)-19-(carboxymethyl)-13,29-dinaphthalen-1-yl-2,8,11,15,18,21,24,27,31,34-decaoxo-1,7,10,14,17,20,23,26,30,33-decazatricyclo[33.3.0.03,7]octatriacontan-22-yl]acetic acid has a molecular weight of 1425.62 g/mol, XLogP of 1.65, 18 rotatable bonds, 16 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,9S,13R,16S,19S,22S,25S,29R,32S,35R)-16,25-dibenzyl-9,32-bis(3-carbamimidamidopropyl)-19-(carboxymethyl)-13,29-dinaphthalen-1-yl-2,8,11,15,18,21,24,27,31,34-decaoxo-1,7,10,14,17,20,23,26,30,33-decazatricyclo[33.3.0.03,7]octatriacontan-22-yl]acetic acid is sourced from PubChem (CID 164614792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).