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

C45H67N9O11S3 — CID 158569137

About 2-[(1R,4S,10R,13R,16R,19S,25R)-4-(4-aminobutyl)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-10-pentanoyl-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-aminobutyl)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-10-pentanoyl-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (PubChem CID 158569137) has the molecular formula C45H67N9O11S3 and a molecular weight of 1006.28 g/mol. Its IUPAC name is 2-[(1R,4S,10R,13R,16R,19S,25R)-4-(4-aminobutyl)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-10-pentanoyl-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-aminobutyl)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-10-pentanoyl-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• PubChem CID: 158569137
• Molecular Formula: C45H67N9O11S3
• Molecular Weight: 1006.28 g/mol
• Exact Mass: 1005.41
• IUPAC Name: 2-[(1R,4S,10R,13R,16R,19S,25R)-4-(4-aminobutyl)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-10-pentanoyl-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• SMILES: CCCCC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CNC(=O)[C@H](CCCN=C(N)N)CC2=O)C(=O)C[C@@H](Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C45H67N9O11S3/c1-2-3-14-36(56)33-23-66-26-39(59)51-32(13-7-8-15-46)44(65)54-35-25-68-67-24-34(38(58)20-29(42(63)52-33)17-27-10-5-4-6-11-27)53-43(64)30(21-40(60)61)18-31(55)22-50-41(62)28(19-37(35)57)12-9-16-49-45(47)48/h4-6,10-11,28-30,32-35H,2-3,7-9,12-26,46H2,1H3,(H,50,62)(H,51,59)(H,52,63)(H,53,64)(H,54,65)(H,60,61)(H4,47,48,49)/t28-,29-,30+,32+,33+,34+,35+/m1/s1
• InChIKey: NEJXQXAQXWXRIZ-XJINXATNSA-N
• XLogP: 0.57
• TPSA: 341.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.28
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,10R,13R,16R,19S,25R)-4-(4-aminobutyl)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-10-pentanoyl-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-aminobutyl)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-10-pentanoyl-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (CID 158569137) is 2-[(1R,4S,10R,13R,16R,19S,25R)-4-(4-aminobutyl)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-10-pentanoyl-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-aminobutyl)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-10-pentanoyl-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-aminobutyl)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-10-pentanoyl-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is CCCCC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CNC(=O)[C@H](CCCN=C(N)N)CC2=O)C(=O)C[C@@H](Cc2ccccc2)C(=O)N1.

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

The InChIKey is NEJXQXAQXWXRIZ-XJINXATNSA-N. The full InChI is InChI=1S/C45H67N9O11S3/c1-2-3-14-36(56)33-23-66-26-39(59)51-32(13-7-8-15-46)44(65)54-35-25-68-67-24-34(38(58)20-29(42(63)52-33)17-27-10-5-4-6-11-27)53-43(64)30(21-40(60)61)18-31(55)22-50-41(62)28(19-37(35)57)12-9-16-49-45(47)48/h4-6,10-11,28-30,32-35H,2-3,7-9,12-26,46H2,1H3,(H,50,62)(H,51,59)(H,52,63)(H,53,64)(H,54,65)(H,60,61)(H4,47,48,49)/t28-,29-,30+,32+,33+,34+,35+/m1/s1.

What are the key properties of 2-[(1R,4S,10R,13R,16R,19S,25R)-4-(4-aminobutyl)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-10-pentanoyl-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-aminobutyl)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-10-pentanoyl-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid has a molecular weight of 1006.28 g/mol, XLogP of 0.57, 16 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10R,13R,16R,19S,25R)-4-(4-aminobutyl)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-10-pentanoyl-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is sourced from PubChem (CID 158569137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).