[8-[4-[(1R,4S,10R,13S,16R,19S,25S)-10-acetyl-13-benzyl-19-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-4-yl]butylamino]-2-(2-azanidylethylazanidylmethyl)-4,8-dioxooctyl]-(2-azanidylethyl)azanide;dioxotechnetium

C52H80N16O15S3Tc-4 — CID 59615614

About [8-[4-[(1R,4S,10R,13S,16R,19S,25S)-10-acetyl-13-benzyl-19-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-4-yl]butylamino]-2-(2-azanidylethylazanidylmethyl)-4,8-dioxooctyl]-(2-azanidylethyl)azanide;dioxotechnetium

[8-[4-[(1R,4S,10R,13S,16R,19S,25S)-10-acetyl-13-benzyl-19-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-4-yl]butylamino]-2-(2-azanidylethylazanidylmethyl)-4,8-dioxooctyl]-(2-azanidylethyl)azanide;dioxotechnetium (PubChem CID 59615614) has the molecular formula C52H80N16O15S3Tc-4 and a molecular weight of 1363.51 g/mol. Its IUPAC name is [8-[4-[(1R,4S,10R,13S,16R,19S,25S)-10-acetyl-13-benzyl-19-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-4-yl]butylamino]-2-(2-azanidylethylazanidylmethyl)-4,8-dioxooctyl]-(2-azanidylethyl)azanide;dioxotechnetium.

Molecular Properties

• Compound Name: [8-[4-[(1R,4S,10R,13S,16R,19S,25S)-10-acetyl-13-benzyl-19-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-4-yl]butylamino]-2-(2-azanidylethylazanidylmethyl)-4,8-dioxooctyl]-(2-azanidylethyl)azanide;dioxotechnetium
• PubChem CID: 59615614
• Molecular Formula: C52H80N16O15S3Tc-4
• Molecular Weight: 1363.51 g/mol
• Exact Mass: 1361.42
• IUPAC Name: [8-[4-[(1R,4S,10R,13S,16R,19S,25S)-10-acetyl-13-benzyl-19-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-4-yl]butylamino]-2-(2-azanidylethylazanidylmethyl)-4,8-dioxooctyl]-(2-azanidylethyl)azanide;dioxotechnetium
• SMILES: CC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)CCCC(=O)CC(C[N-]CC[NH-])C[N-]CC[NH-])C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.O=[Tc]=O
• InChI: InChI=1S/C52H80N16O13S3.2O.Tc/c1-31(69)39-27-82-30-44(73)62-36(12-5-6-17-59-42(71)14-7-11-34(70)21-33(24-57-19-15-53)25-58-20-16-54)47(77)67-40-28-83-84-29-41(51(81)65-37(48(78)66-39)22-32-9-3-2-4-10-32)68-49(79)38(23-45(74)75)63-43(72)26-61-46(76)35(64-50(40)80)13-8-18-60-52(55)56;;;/h2-4,9-10,33,35-41,53-54H,5-8,11-30H2,1H3,(H,59,71)(H,61,76)(H,62,73)(H,63,72)(H,64,80)(H,65,81)(H,66,78)(H,67,77)(H,68,79)(H,74,75)(H4,55,56,60);;;/q-4;;;/t35-,36-,37-,38-,39-,40-,41-;;;/m0.../s1
• InChIKey: YDHXFSMRKNHIIK-JOGMTIBBSA-N
• XLogP: -1.36
• TPSA: 507.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.51
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of [8-[4-[(1R,4S,10R,13S,16R,19S,25S)-10-acetyl-13-benzyl-19-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-4-yl]butylamino]-2-(2-azanidylethylazanidylmethyl)-4,8-dioxooctyl]-(2-azanidylethyl)azanide;dioxotechnetium?

The IUPAC name of [8-[4-[(1R,4S,10R,13S,16R,19S,25S)-10-acetyl-13-benzyl-19-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-4-yl]butylamino]-2-(2-azanidylethylazanidylmethyl)-4,8-dioxooctyl]-(2-azanidylethyl)azanide;dioxotechnetium (CID 59615614) is [8-[4-[(1R,4S,10R,13S,16R,19S,25S)-10-acetyl-13-benzyl-19-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-4-yl]butylamino]-2-(2-azanidylethylazanidylmethyl)-4,8-dioxooctyl]-(2-azanidylethyl)azanide;dioxotechnetium.

What is the SMILES notation for [8-[4-[(1R,4S,10R,13S,16R,19S,25S)-10-acetyl-13-benzyl-19-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-4-yl]butylamino]-2-(2-azanidylethylazanidylmethyl)-4,8-dioxooctyl]-(2-azanidylethyl)azanide;dioxotechnetium?

The canonical SMILES for [8-[4-[(1R,4S,10R,13S,16R,19S,25S)-10-acetyl-13-benzyl-19-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-4-yl]butylamino]-2-(2-azanidylethylazanidylmethyl)-4,8-dioxooctyl]-(2-azanidylethyl)azanide;dioxotechnetium is CC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)CCCC(=O)CC(C[N-]CC[NH-])C[N-]CC[NH-])C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.O=[Tc]=O.

What is the InChIKey of [8-[4-[(1R,4S,10R,13S,16R,19S,25S)-10-acetyl-13-benzyl-19-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-4-yl]butylamino]-2-(2-azanidylethylazanidylmethyl)-4,8-dioxooctyl]-(2-azanidylethyl)azanide;dioxotechnetium?

The InChIKey is YDHXFSMRKNHIIK-JOGMTIBBSA-N. The full InChI is InChI=1S/C52H80N16O13S3.2O.Tc/c1-31(69)39-27-82-30-44(73)62-36(12-5-6-17-59-42(71)14-7-11-34(70)21-33(24-57-19-15-53)25-58-20-16-54)47(77)67-40-28-83-84-29-41(51(81)65-37(48(78)66-39)22-32-9-3-2-4-10-32)68-49(79)38(23-45(74)75)63-43(72)26-61-46(76)35(64-50(40)80)13-8-18-60-52(55)56;;;/h2-4,9-10,33,35-41,53-54H,5-8,11-30H2,1H3,(H,59,71)(H,61,76)(H,62,73)(H,63,72)(H,64,80)(H,65,81)(H,66,78)(H,67,77)(H,68,79)(H,74,75)(H4,55,56,60);;;/q-4;;;/t35-,36-,37-,38-,39-,40-,41-;;;/m0.../s1.

What are the key properties of [8-[4-[(1R,4S,10R,13S,16R,19S,25S)-10-acetyl-13-benzyl-19-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-4-yl]butylamino]-2-(2-azanidylethylazanidylmethyl)-4,8-dioxooctyl]-(2-azanidylethyl)azanide;dioxotechnetium?

[8-[4-[(1R,4S,10R,13S,16R,19S,25S)-10-acetyl-13-benzyl-19-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-4-yl]butylamino]-2-(2-azanidylethylazanidylmethyl)-4,8-dioxooctyl]-(2-azanidylethyl)azanide;dioxotechnetium has a molecular weight of 1363.51 g/mol, XLogP of -1.36, 28 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[4-[(1R,4S,10R,13S,16R,19S,25S)-10-acetyl-13-benzyl-19-(carboxymethyl)-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-4-yl]butylamino]-2-(2-azanidylethylazanidylmethyl)-4,8-dioxooctyl]-(2-azanidylethyl)azanide;dioxotechnetium is sourced from PubChem (CID 59615614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).