2-[(1R,4S,10R,13R,16R,19S,25R)-4-[4-(2-acetamidopent-4-ynoylamino)butyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(4-ethoxybutanoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

C53H76N10O14S3 — CID 58445168

About 2-[(1R,4S,10R,13R,16R,19S,25R)-4-[4-(2-acetamidopent-4-ynoylamino)butyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(4-ethoxybutanoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

2-[(1R,4S,10R,13R,16R,19S,25R)-4-[4-(2-acetamidopent-4-ynoylamino)butyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(4-ethoxybutanoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (PubChem CID 58445168) has the molecular formula C53H76N10O14S3 and a molecular weight of 1173.45 g/mol. Its IUPAC name is 2-[(1R,4S,10R,13R,16R,19S,25R)-4-[4-(2-acetamidopent-4-ynoylamino)butyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(4-ethoxybutanoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,10R,13R,16R,19S,25R)-4-[4-(2-acetamidopent-4-ynoylamino)butyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(4-ethoxybutanoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• PubChem CID: 58445168
• Molecular Formula: C53H76N10O14S3
• Molecular Weight: 1173.45 g/mol
• Exact Mass: 1172.47
• IUPAC Name: 2-[(1R,4S,10R,13R,16R,19S,25R)-4-[4-(2-acetamidopent-4-ynoylamino)butyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(4-ethoxybutanoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• SMILES: C#CCC(NC(C)=O)C(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)CCCOCC)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)C[C@@H](CCCN=C(N)N)C(=O)NCC(=O)C[C@@H](CC(=O)O)C(=O)N2
• InChI: InChI=1S/C53H76N10O14S3/c1-4-13-38(59-32(3)64)51(75)56-19-10-9-17-39-52(76)63-42-30-80-79-29-41(62-50(74)36(26-47(70)71)23-37(65)27-58-48(72)34(24-44(42)67)16-11-20-57-53(54)55)45(68)25-35(22-33-14-7-6-8-15-33)49(73)61-40(28-78-31-46(69)60-39)43(66)18-12-21-77-5-2/h1,6-8,14-15,34-36,38-42H,5,9-13,16-31H2,2-3H3,(H,56,75)(H,58,72)(H,59,64)(H,60,69)(H,61,73)(H,62,74)(H,63,76)(H,70,71)(H4,54,55,57)/t34-,35-,36+,38?,39+,40+,41+,42+/m1/s1
• InChIKey: ZCYVVSWGIUNQQS-ZKBGBIESSA-N
• XLogP: -0.12
• TPSA: 382.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.45
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,10R,13R,16R,19S,25R)-4-[4-(2-acetamidopent-4-ynoylamino)butyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(4-ethoxybutanoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,10R,13R,16R,19S,25R)-4-[4-(2-acetamidopent-4-ynoylamino)butyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(4-ethoxybutanoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (CID 58445168) is 2-[(1R,4S,10R,13R,16R,19S,25R)-4-[4-(2-acetamidopent-4-ynoylamino)butyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(4-ethoxybutanoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,10R,13R,16R,19S,25R)-4-[4-(2-acetamidopent-4-ynoylamino)butyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(4-ethoxybutanoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,10R,13R,16R,19S,25R)-4-[4-(2-acetamidopent-4-ynoylamino)butyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(4-ethoxybutanoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is C#CCC(NC(C)=O)C(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)CCCOCC)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)C[C@@H](CCCN=C(N)N)C(=O)NCC(=O)C[C@@H](CC(=O)O)C(=O)N2.

What is the InChIKey of 2-[(1R,4S,10R,13R,16R,19S,25R)-4-[4-(2-acetamidopent-4-ynoylamino)butyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(4-ethoxybutanoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The InChIKey is ZCYVVSWGIUNQQS-ZKBGBIESSA-N. The full InChI is InChI=1S/C53H76N10O14S3/c1-4-13-38(59-32(3)64)51(75)56-19-10-9-17-39-52(76)63-42-30-80-79-29-41(62-50(74)36(26-47(70)71)23-37(65)27-58-48(72)34(24-44(42)67)16-11-20-57-53(54)55)45(68)25-35(22-33-14-7-6-8-15-33)49(73)61-40(28-78-31-46(69)60-39)43(66)18-12-21-77-5-2/h1,6-8,14-15,34-36,38-42H,5,9-13,16-31H2,2-3H3,(H,56,75)(H,58,72)(H,59,64)(H,60,69)(H,61,73)(H,62,74)(H,63,76)(H,70,71)(H4,54,55,57)/t34-,35-,36+,38?,39+,40+,41+,42+/m1/s1.

What are the key properties of 2-[(1R,4S,10R,13R,16R,19S,25R)-4-[4-(2-acetamidopent-4-ynoylamino)butyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(4-ethoxybutanoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

2-[(1R,4S,10R,13R,16R,19S,25R)-4-[4-(2-acetamidopent-4-ynoylamino)butyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(4-ethoxybutanoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid has a molecular weight of 1173.45 g/mol, XLogP of -0.12, 22 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10R,13R,16R,19S,25R)-4-[4-(2-acetamidopent-4-ynoylamino)butyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(4-ethoxybutanoyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is sourced from PubChem (CID 58445168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).