(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-2-[[2-[[2-[2-[[3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]-methylamino]pentyl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]hexanamide;technetium-99

C81H135ClN16O21Tc — CID 11446272

About (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-2-[[2-[[2-[2-[[3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]-methylamino]pentyl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]hexanamide;technetium-99

(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-2-[[2-[[2-[2-[[3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]-methylamino]pentyl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]hexanamide;technetium-99 (PubChem CID 11446272) has the molecular formula C81H135ClN16O21Tc and a molecular weight of 1803.42 g/mol. Its IUPAC name is (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-2-[[2-[[2-[2-[[3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]-methylamino]pentyl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]hexanamide;technetium-99.

Molecular Properties

• Compound Name: (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-2-[[2-[[2-[2-[[3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]-methylamino]pentyl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]hexanamide;technetium-99
• PubChem CID: 11446272
• Molecular Formula: C81H135ClN16O21Tc
• Molecular Weight: 1803.42 g/mol
• Exact Mass: 1801.87
• IUPAC Name: (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-2-[[2-[[2-[2-[[3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]-methylamino]pentyl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]hexanamide;technetium-99
• SMILES: CCCCc1nc(Cl)c(CNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(C)=O)NC(=O)CNC(=O)COCC(=O)NCCC(CCNC(C)(C)/C(C)=N/O)CCN(C)C(C)(C)/C(C)=N/O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.[99Tc]
• InChI: InChI=1S/C81H135ClN16O21.Tc/c1-10-11-19-72-90-77(82)71(98(72)59-66-20-22-67(23-21-66)68-16-12-13-17-69(68)78-91-95-96-92-78)57-87-79(104)70(89-74(101)58-86-76(103)61-119-60-75(102)85-29-24-65(25-30-88-80(5,6)62(2)93-105)26-32-97(9)81(7,8)63(3)94-106)18-14-15-28-84-73(100)27-33-107-35-37-109-39-41-111-43-45-113-47-49-115-51-53-117-55-56-118-54-52-116-50-48-114-46-44-112-42-40-110-38-36-108-34-31-83-64(4)99;/h12-13,16-17,20-23,65,70,88,105-106H,10-11,14-15,18-19,24-61H2,1-9H3,(H,83,99)(H,84,100)(H,85,102)(H,86,103)(H,87,104)(H,89,101)(H,91,92,95,96);/b93-62+,94-63+;/t65?,70-;/m0./s1/i;1+1
• InChIKey: OXTFINZQMGLIIV-IXPSFBNOSA-N
• XLogP: 4.70
• TPSA: 447.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 74
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1803.42
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-2-[[2-[[2-[2-[[3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]-methylamino]pentyl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]hexanamide;technetium-99?

The IUPAC name of (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-2-[[2-[[2-[2-[[3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]-methylamino]pentyl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]hexanamide;technetium-99 (CID 11446272) is (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-2-[[2-[[2-[2-[[3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]-methylamino]pentyl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]hexanamide;technetium-99.

What is the SMILES notation for (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-2-[[2-[[2-[2-[[3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]-methylamino]pentyl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]hexanamide;technetium-99?

The canonical SMILES for (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-2-[[2-[[2-[2-[[3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]-methylamino]pentyl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]hexanamide;technetium-99 is CCCCc1nc(Cl)c(CNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(C)=O)NC(=O)CNC(=O)COCC(=O)NCCC(CCNC(C)(C)/C(C)=N/O)CCN(C)C(C)(C)/C(C)=N/O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.[99Tc].

What is the InChIKey of (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-2-[[2-[[2-[2-[[3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]-methylamino]pentyl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]hexanamide;technetium-99?

The InChIKey is OXTFINZQMGLIIV-IXPSFBNOSA-N. The full InChI is InChI=1S/C81H135ClN16O21.Tc/c1-10-11-19-72-90-77(82)71(98(72)59-66-20-22-67(23-21-66)68-16-12-13-17-69(68)78-91-95-96-92-78)57-87-79(104)70(89-74(101)58-86-76(103)61-119-60-75(102)85-29-24-65(25-30-88-80(5,6)62(2)93-105)26-32-97(9)81(7,8)63(3)94-106)18-14-15-28-84-73(100)27-33-107-35-37-109-39-41-111-43-45-113-47-49-115-51-53-117-55-56-118-54-52-116-50-48-114-46-44-112-42-40-110-38-36-108-34-31-83-64(4)99;/h12-13,16-17,20-23,65,70,88,105-106H,10-11,14-15,18-19,24-61H2,1-9H3,(H,83,99)(H,84,100)(H,85,102)(H,86,103)(H,87,104)(H,89,101)(H,91,92,95,96);/b93-62+,94-63+;/t65?,70-;/m0./s1/i;1+1.

What are the key properties of (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-2-[[2-[[2-[2-[[3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]-methylamino]pentyl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]hexanamide;technetium-99?

(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-2-[[2-[[2-[2-[[3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]-methylamino]pentyl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]hexanamide;technetium-99 has a molecular weight of 1803.42 g/mol, XLogP of 4.70, 74 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-2-[[2-[[2-[2-[[3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]-methylamino]pentyl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]hexanamide;technetium-99 is sourced from PubChem (CID 11446272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).