2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[3-[2-[(2-(18F)fluoro-2-hydroxyethyl)amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]pentyl]amino]-5-oxopentanoyl]amino]butyl]-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

C74H119FN14O21S3 — CID 91102365

About 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[3-[2-[(2-(18F)fluoro-2-hydroxyethyl)amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]pentyl]amino]-5-oxopentanoyl]amino]butyl]-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)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[3-[2-[(2-(18F)fluoro-2-hydroxyethyl)amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]pentyl]amino]-5-oxopentanoyl]amino]butyl]-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 91102365) has the molecular formula C74H119FN14O21S3 and a molecular weight of 1655.04 g/mol. Its IUPAC name is 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[3-[2-[(2-(18F)fluoro-2-hydroxyethyl)amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]pentyl]amino]-5-oxopentanoyl]amino]butyl]-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)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[3-[2-[(2-(18F)fluoro-2-hydroxyethyl)amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]pentyl]amino]-5-oxopentanoyl]amino]butyl]-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: 91102365
• Molecular Formula: C74H119FN14O21S3
• Molecular Weight: 1655.04 g/mol
• Exact Mass: 1653.78
• IUPAC Name: 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[3-[2-[(2-(18F)fluoro-2-hydroxyethyl)amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]pentyl]amino]-5-oxopentanoyl]amino]butyl]-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/C(=N\O)C(C)(C)NCCC(CCNCC(O)[18F])CCNC(=O)CCCC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)CCCOCCOCCOCCCC(=O)COCC(N)=O)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/C74H119FN14O21S3/c1-48(89-106)74(2,3)84-28-23-49(21-26-79-41-63(75)95)22-27-81-66(98)20-9-19-65(97)80-24-8-7-17-56-72(105)88-59-46-113-112-45-58(87-71(104)53(39-68(100)101)36-55(91)40-83-69(102)51(37-61(59)93)15-10-25-82-73(77)78)62(94)38-52(35-50-13-5-4-6-14-50)70(103)86-57(44-111-47-67(99)85-56)60(92)18-12-30-108-32-34-109-33-31-107-29-11-16-54(90)42-110-43-64(76)96/h4-6,13-14,49,51-53,56-59,63,79,84,95,106H,7-12,15-47H2,1-3H3,(H2,76,96)(H,80,97)(H,81,98)(H,83,102)(H,85,99)(H,86,103)(H,87,104)(H,88,105)(H,100,101)(H4,77,78,82)/b89-48+/t49?,51-,52-,53+,56+,57+,58+,59+,63?/m1/s1/i75-1
• InChIKey: WADRSVYQMTXLAT-HBGUIJRMSA-N
• XLogP: 0.39
• TPSA: 547.64 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 49
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1655.04
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

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': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[3-[2-[(2-(18F)fluoro-2-hydroxyethyl)amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]pentyl]amino]-5-oxopentanoyl]amino]butyl]-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)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[3-[2-[(2-(18F)fluoro-2-hydroxyethyl)amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]pentyl]amino]-5-oxopentanoyl]amino]butyl]-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 91102365) is 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[3-[2-[(2-(18F)fluoro-2-hydroxyethyl)amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]pentyl]amino]-5-oxopentanoyl]amino]butyl]-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)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[3-[2-[(2-(18F)fluoro-2-hydroxyethyl)amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]pentyl]amino]-5-oxopentanoyl]amino]butyl]-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)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[3-[2-[(2-(18F)fluoro-2-hydroxyethyl)amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]pentyl]amino]-5-oxopentanoyl]amino]butyl]-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/C(=N\O)C(C)(C)NCCC(CCNCC(O)[18F])CCNC(=O)CCCC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)CCCOCCOCCOCCCC(=O)COCC(N)=O)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)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[3-[2-[(2-(18F)fluoro-2-hydroxyethyl)amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]pentyl]amino]-5-oxopentanoyl]amino]butyl]-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 WADRSVYQMTXLAT-HBGUIJRMSA-N. The full InChI is InChI=1S/C74H119FN14O21S3/c1-48(89-106)74(2,3)84-28-23-49(21-26-79-41-63(75)95)22-27-81-66(98)20-9-19-65(97)80-24-8-7-17-56-72(105)88-59-46-113-112-45-58(87-71(104)53(39-68(100)101)36-55(91)40-83-69(102)51(37-61(59)93)15-10-25-82-73(77)78)62(94)38-52(35-50-13-5-4-6-14-50)70(103)86-57(44-111-47-67(99)85-56)60(92)18-12-30-108-32-34-109-33-31-107-29-11-16-54(90)42-110-43-64(76)96/h4-6,13-14,49,51-53,56-59,63,79,84,95,106H,7-12,15-47H2,1-3H3,(H2,76,96)(H,80,97)(H,81,98)(H,83,102)(H,85,99)(H,86,103)(H,87,104)(H,88,105)(H,100,101)(H4,77,78,82)/b89-48+/t49?,51-,52-,53+,56+,57+,58+,59+,63?/m1/s1/i75-1.

What are the key properties of 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[3-[2-[(2-(18F)fluoro-2-hydroxyethyl)amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]pentyl]amino]-5-oxopentanoyl]amino]butyl]-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)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[3-[2-[(2-(18F)fluoro-2-hydroxyethyl)amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]pentyl]amino]-5-oxopentanoyl]amino]butyl]-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 1655.04 g/mol, XLogP of 0.39, 49 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[3-[2-[(2-(18F)fluoro-2-hydroxyethyl)amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]pentyl]amino]-5-oxopentanoyl]amino]butyl]-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 91102365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).