2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-10-[4-[2-[2-(4-oxo-5-propoxypentoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

C74H119N11O26S3 — CID 158011249

About 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-10-[4-[2-[2-(4-oxo-5-propoxypentoxy)ethoxy]ethoxy]butanoyl]-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)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-10-[4-[2-[2-(4-oxo-5-propoxypentoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (PubChem CID 158011249) has the molecular formula C74H119N11O26S3 and a molecular weight of 1675.02 g/mol. Its IUPAC name is 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-10-[4-[2-[2-(4-oxo-5-propoxypentoxy)ethoxy]ethoxy]butanoyl]-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)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-10-[4-[2-[2-(4-oxo-5-propoxypentoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• PubChem CID: 158011249
• Molecular Formula: C74H119N11O26S3
• Molecular Weight: 1675.02 g/mol
• Exact Mass: 1673.75
• IUPAC Name: 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-10-[4-[2-[2-(4-oxo-5-propoxypentoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• SMILES: CCCOCC(=O)CCCOCCOCCOCCCC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CO)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/C74H119N11O26S3/c1-2-21-110-45-56(87)14-9-22-102-26-30-106-31-27-103-23-10-16-62(89)59-48-112-51-68(95)82-58(15-6-7-17-77-66(93)46-111-47-67(94)79-20-25-105-29-33-108-35-37-109-36-34-107-32-28-104-24-19-78-65(92)44-86)73(101)85-61-50-114-113-49-60(64(91)41-54(71(99)83-59)38-52-11-4-3-5-12-52)84-72(100)55(42-69(96)97)39-57(88)43-81-70(98)53(40-63(61)90)13-8-18-80-74(75)76/h3-5,11-12,53-55,58-61,86H,2,6-10,13-51H2,1H3,(H,77,93)(H,78,92)(H,79,94)(H,81,98)(H,82,95)(H,83,99)(H,84,100)(H,85,101)(H,96,97)(H4,75,76,80)/t53-,54-,55+,58+,59+,60+,61+/m1/s1
• InChIKey: FEXIGLPUNHQBIL-GUBXUJTNSA-N
• XLogP: -1.53
• TPSA: 532.38 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 55
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.02
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

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)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-10-[4-[2-[2-(4-oxo-5-propoxypentoxy)ethoxy]ethoxy]butanoyl]-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)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-10-[4-[2-[2-(4-oxo-5-propoxypentoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (CID 158011249) is 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-10-[4-[2-[2-(4-oxo-5-propoxypentoxy)ethoxy]ethoxy]butanoyl]-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)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-10-[4-[2-[2-(4-oxo-5-propoxypentoxy)ethoxy]ethoxy]butanoyl]-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)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-10-[4-[2-[2-(4-oxo-5-propoxypentoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is CCCOCC(=O)CCCOCCOCCOCCCC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CO)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)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-10-[4-[2-[2-(4-oxo-5-propoxypentoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The InChIKey is FEXIGLPUNHQBIL-GUBXUJTNSA-N. The full InChI is InChI=1S/C74H119N11O26S3/c1-2-21-110-45-56(87)14-9-22-102-26-30-106-31-27-103-23-10-16-62(89)59-48-112-51-68(95)82-58(15-6-7-17-77-66(93)46-111-47-67(94)79-20-25-105-29-33-108-35-37-109-36-34-107-32-28-104-24-19-78-65(92)44-86)73(101)85-61-50-114-113-49-60(64(91)41-54(71(99)83-59)38-52-11-4-3-5-12-52)84-72(100)55(42-69(96)97)39-57(88)43-81-70(98)53(40-63(61)90)13-8-18-80-74(75)76/h3-5,11-12,53-55,58-61,86H,2,6-10,13-51H2,1H3,(H,77,93)(H,78,92)(H,79,94)(H,81,98)(H,82,95)(H,83,99)(H,84,100)(H,85,101)(H,96,97)(H4,75,76,80)/t53-,54-,55+,58+,59+,60+,61+/m1/s1.

What are the key properties of 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-10-[4-[2-[2-(4-oxo-5-propoxypentoxy)ethoxy]ethoxy]butanoyl]-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)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-10-[4-[2-[2-(4-oxo-5-propoxypentoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid has a molecular weight of 1675.02 g/mol, XLogP of -1.53, 55 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-10-[4-[2-[2-(4-oxo-5-propoxypentoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is sourced from PubChem (CID 158011249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).