heptakis((2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(5-methyl-1H-indol-3-yl)propanoate);technetium(7+)

C140H154N21O28Tc — CID 18397615

IUPACheptakis((2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(5-methyl-1H-indol-3-yl)propanoate);technetium(7+)
SMILESCc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.[Tc+7]
InChIInChI=1S/7C20H23N3O4.Tc/c7*1-11-3-4-17-15(5-11)13(7-22-17)6-18(20(26)27)23-9-16-14(10-24)8-21-12(2)19(16)25;/h7*3-5,7-8,18,22-25H,6,9-10H2,1-2H3,(H,26,27);/q;;;;;;;+7/p-7/t7*18-;/m0000000./s1
InChIKeyKOJNTQPXQZRLOZ-VAEYYAODSA-G
MW2676.89 g/mol
LogP5.80
Rot. Bonds49

About heptakis((2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(5-methyl-1H-indol-3-yl)propanoate);technetium(7+)

heptakis((2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(5-methyl-1H-indol-3-yl)propanoate);technetium(7+) (PubChem CID 18397615) has the molecular formula C140H154N21O28Tc and a molecular weight of 2676.89 g/mol. Its IUPAC name is heptakis((2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(5-methyl-1H-indol-3-yl)propanoate);technetium(7+).

Molecular Properties

Compound Nameheptakis((2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(5-methyl-1H-indol-3-yl)propanoate);technetium(7+)
PubChem CID18397615
Molecular FormulaC140H154N21O28Tc
Molecular Weight2676.89 g/mol
Exact Mass2674.03
IUPAC Nameheptakis((2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(5-methyl-1H-indol-3-yl)propanoate);technetium(7+)
SMILESCc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.[Tc+7]
InChIInChI=1S/7C20H23N3O4.Tc/c7*1-11-3-4-17-15(5-11)13(7-22-17)6-18(20(26)27)23-9-16-14(10-24)8-21-12(2)19(16)25;/h7*3-5,7-8,18,22-25H,6,9-10H2,1-2H3,(H,26,27);/q;;;;;;;+7/p-7/t7*18-;/m0000000./s1
InChIKeyKOJNTQPXQZRLOZ-VAEYYAODSA-G
XLogP5.80
TPSA849.10 Ų
H-Bond Donors28
H-Bond Acceptors42
Rotatable Bonds49
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002676.89
LogP ≤ 55.80
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1042

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Frequently Asked Questions

What is the IUPAC name of heptakis((2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(5-methyl-1H-indol-3-yl)propanoate);technetium(7+)?
The IUPAC name of heptakis((2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(5-methyl-1H-indol-3-yl)propanoate);technetium(7+) (CID 18397615) is heptakis((2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(5-methyl-1H-indol-3-yl)propanoate);technetium(7+).
What is the SMILES notation for heptakis((2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(5-methyl-1H-indol-3-yl)propanoate);technetium(7+)?
The canonical SMILES for heptakis((2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(5-methyl-1H-indol-3-yl)propanoate);technetium(7+) is Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.Cc1ccc2[nH]cc(C[C@H](NCc3c(CO)cnc(C)c3O)C(=O)[O-])c2c1.[Tc+7].
What is the InChIKey of heptakis((2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(5-methyl-1H-indol-3-yl)propanoate);technetium(7+)?
The InChIKey is KOJNTQPXQZRLOZ-VAEYYAODSA-G. The full InChI is InChI=1S/7C20H23N3O4.Tc/c7*1-11-3-4-17-15(5-11)13(7-22-17)6-18(20(26)27)23-9-16-14(10-24)8-21-12(2)19(16)25;/h7*3-5,7-8,18,22-25H,6,9-10H2,1-2H3,(H,26,27);/q;;;;;;;+7/p-7/t7*18-;/m0000000./s1.
What are the key properties of heptakis((2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(5-methyl-1H-indol-3-yl)propanoate);technetium(7+)?
heptakis((2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(5-methyl-1H-indol-3-yl)propanoate);technetium(7+) has a molecular weight of 2676.89 g/mol, XLogP of 5.80, 49 rotatable bonds, 28 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis((2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(5-methyl-1H-indol-3-yl)propanoate);technetium(7+) is sourced from PubChem (CID 18397615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).