(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+)

C40H47N10O23Tc+ — CID 165411861

IUPAC(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+)
SMILESO=C([O-])CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCN(Cc1nccn1CC(=O)N(CC(=O)[O-])CC(=O)[O-])Cc1nccn1CC(=O)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].[99Tc+4].[C-]#[O+].[C-]#[O+].[C-]#[O+].[H+].[H+].[H+].[H+].[H+]
InChIInChI=1S/C37H50N10O20.3CO.Tc/c48-26(6-4-22(35(63)64)41-37(67)42-23(36(65)66)5-7-29(51)52)40-21(34(61)62)3-1-2-10-43(13-24-38-8-11-44(24)15-27(49)46(17-30(53)54)18-31(55)56)14-25-39-9-12-45(25)16-28(50)47(19-32(57)58)20-33(59)60;3*1-2;/h8-9,11-12,21-23H,1-7,10,13-20H2,(H,40,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,41,42,67);;;;/q;;;;+4/p-3/t21-,22-,23-;;;;/m0..../s1/i;;;;1+1
InChIKeyRQPDXUDTXCPYGU-OIOJJZKLSA-K
MW1134.77 g/mol
LogP-13.56
Rot. Bonds33

About (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+)

(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+) (PubChem CID 165411861) has the molecular formula C40H47N10O23Tc+ and a molecular weight of 1134.77 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+).

Molecular Properties

Compound Name(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+)
PubChem CID165411861
Molecular FormulaC40H47N10O23Tc+
Molecular Weight1134.77 g/mol
Exact Mass1134.19
IUPAC Name(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+)
SMILESO=C([O-])CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCN(Cc1nccn1CC(=O)N(CC(=O)[O-])CC(=O)[O-])Cc1nccn1CC(=O)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].[99Tc+4].[C-]#[O+].[C-]#[O+].[C-]#[O+].[H+].[H+].[H+].[H+].[H+]
InChIInChI=1S/C37H50N10O20.3CO.Tc/c48-26(6-4-22(35(63)64)41-37(67)42-23(36(65)66)5-7-29(51)52)40-21(34(61)62)3-1-2-10-43(13-24-38-8-11-44(24)15-27(49)46(17-30(53)54)18-31(55)56)14-25-39-9-12-45(25)16-28(50)47(19-32(57)58)20-33(59)60;3*1-2;/h8-9,11-12,21-23H,1-7,10,13-20H2,(H,40,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,41,42,67);;;;/q;;;;+4/p-3/t21-,22-,23-;;;;/m0..../s1/i;;;;1+1
InChIKeyRQPDXUDTXCPYGU-OIOJJZKLSA-K
XLogP-13.56
TPSA530.47 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.77
LogP ≤ 5-13.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+)?
The IUPAC name of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+) (CID 165411861) is (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+).
What is the SMILES notation for (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+)?
The canonical SMILES for (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+) is O=C([O-])CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCN(Cc1nccn1CC(=O)N(CC(=O)[O-])CC(=O)[O-])Cc1nccn1CC(=O)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].[99Tc+4].[C-]#[O+].[C-]#[O+].[C-]#[O+].[H+].[H+].[H+].[H+].[H+].
What is the InChIKey of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+)?
The InChIKey is RQPDXUDTXCPYGU-OIOJJZKLSA-K. The full InChI is InChI=1S/C37H50N10O20.3CO.Tc/c48-26(6-4-22(35(63)64)41-37(67)42-23(36(65)66)5-7-29(51)52)40-21(34(61)62)3-1-2-10-43(13-24-38-8-11-44(24)15-27(49)46(17-30(53)54)18-31(55)56)14-25-39-9-12-45(25)16-28(50)47(19-32(57)58)20-33(59)60;3*1-2;/h8-9,11-12,21-23H,1-7,10,13-20H2,(H,40,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,41,42,67);;;;/q;;;;+4/p-3/t21-,22-,23-;;;;/m0..../s1/i;;;;1+1.
What are the key properties of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+)?
(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+) has a molecular weight of 1134.77 g/mol, XLogP of -13.56, 33 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+) is sourced from PubChem (CID 165411861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).