(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99;chloride

C40H50ClN10O23Tc- — CID 71484495

About (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99;chloride

(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99;chloride (PubChem CID 71484495) has the molecular formula C40H50ClN10O23Tc- and a molecular weight of 1173.25 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99;chloride.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99;chloride
• PubChem CID: 71484495
• Molecular Formula: C40H50ClN10O23Tc-
• Molecular Weight: 1173.25 g/mol
• Exact Mass: 1172.18
• IUPAC Name: (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99;chloride
• SMILES: 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].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-]
• InChI: InChI=1S/C37H50N10O20.3CO.ClH.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);;;;1H;/p-1/t21-,22-,23-;;;;;/m0...../s1/i;;;;;1+1
• InChIKey: HDYYYVRIHIIBCU-LCERUKBVSA-M
• XLogP: -6.44
• TPSA: 507.83 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.25
LogP ≤ 5	-6.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99;chloride?

The IUPAC name of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99;chloride (CID 71484495) is (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99;chloride.

What is the SMILES notation for (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99;chloride?

The canonical SMILES for (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99;chloride 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].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-].

What is the InChIKey of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99;chloride?

The InChIKey is HDYYYVRIHIIBCU-LCERUKBVSA-M. The full InChI is InChI=1S/C37H50N10O20.3CO.ClH.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);;;;1H;/p-1/t21-,22-,23-;;;;;/m0...../s1/i;;;;;1+1.

What are the key properties of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99;chloride?

(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99;chloride has a molecular weight of 1173.25 g/mol, XLogP of -6.44, 33 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99;chloride is sourced from PubChem (CID 71484495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).