[5-[[6-[3-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-methylanilino]-6-oxohexyl]carbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;[5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;bis(carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide);N-(2,3,4,5,6-pentahydroxyhexyl)pyridine-4-carboxamide;N-pentan-2-ylpyridine-4-carboxamide

C107H157N31O35Tc2 — CID 159744152

About [5-[[6-[3-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-methylanilino]-6-oxohexyl]carbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;[5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;bis(carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide);N-(2,3,4,5,6-pentahydroxyhexyl)pyridine-4-carboxamide;N-pentan-2-ylpyridine-4-carboxamide

[5-[[6-[3-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-methylanilino]-6-oxohexyl]carbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;[5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;bis(carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide);N-(2,3,4,5,6-pentahydroxyhexyl)pyridine-4-carboxamide;N-pentan-2-ylpyridine-4-carboxamide (PubChem CID 159744152) has the molecular formula C107H157N31O35Tc2 and a molecular weight of 2633.61 g/mol. Its IUPAC name is [5-[[6-[3-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-methylanilino]-6-oxohexyl]carbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;[5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;bis(carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide);N-(2,3,4,5,6-pentahydroxyhexyl)pyridine-4-carboxamide;N-pentan-2-ylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: [5-[[6-[3-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-methylanilino]-6-oxohexyl]carbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;[5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;bis(carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide);N-(2,3,4,5,6-pentahydroxyhexyl)pyridine-4-carboxamide;N-pentan-2-ylpyridine-4-carboxamide
• PubChem CID: 159744152
• Molecular Formula: C107H157N31O35Tc2
• Molecular Weight: 2633.61 g/mol
• Exact Mass: 2629.96
• IUPAC Name: [5-[[6-[3-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-methylanilino]-6-oxohexyl]carbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;[5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;bis(carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide);N-(2,3,4,5,6-pentahydroxyhexyl)pyridine-4-carboxamide;N-pentan-2-ylpyridine-4-carboxamide
• SMILES: CCCC(C)NC(=O)c1ccncc1.CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](NC(=O)c1cc(C)cc(NC(=O)CCCCCNC(=O)c2ccc(N=[N+]=[Tc])nc2)c1)C(C)C.NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)c2ccc(N=[N+]=[Tc])nc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.O=C(NCC(O)C(O)C(O)C(O)CO)c1ccncc1.O=C(O)C[N-]C(CO)(CO)CO.O=C(O)C[N-]C(CO)(CO)CO
• InChI: InChI=1S/C39H56N13O9.C33H43N12O9.C12H18N2O6.C11H16N2O.2C6H12NO5.2Tc/c1-22(2)33(38(61)52(5)28(10-9-15-45-39(40)41)37(60)47-21-31(54)49-27(19-32(55)56)36(59)43-4)50-35(58)25-16-23(3)17-26(18-25)48-30(53)11-7-6-8-14-44-34(57)24-12-13-29(51-42)46-20-24;34-33(35)38-13-3-5-21-29(51)40-17-26(47)41-24(15-27(48)49)32(54)44-23(14-18-6-9-20(46)10-7-18)31(53)43-22(30(52)42-21)4-1-2-12-37-28(50)19-8-11-25(45-36)39-16-19;15-6-9(17)11(19)10(18)8(16)5-14-12(20)7-1-3-13-4-2-7;1-3-4-9(2)13-11(14)10-5-7-12-8-6-10;2*8-2-6(3-9,4-10)7-1-5(11)12;;/h12-13,16-18,20,22,27-28,33H,6-11,14-15,19,21H2,1-5H3,(H,43,59)(H,44,57)(H,47,60)(H,48,53)(H,49,54)(H,50,58)(H,55,56)(H4,40,41,45);6-11,16,21-24,46H,1-5,12-15,17H2,(H,37,50)(H,40,51)(H,41,47)(H,42,52)(H,43,53)(H,44,54)(H,48,49)(H4,34,35,38);1-4,8-11,15-19H,5-6H2,(H,14,20);5-9H,3-4H2,1-2H3,(H,13,14);2*8-10H,1-4H2,(H,11,12);;/q2*-1;;;2*-1;2*+2/t27-,28-,33+;21-,22-,23+,24-;;;;;;/m00....../s1
• InChIKey: XHBVFTJWSUUYBA-XWERKALRSA-N
• XLogP: -7.37
• TPSA: 1081.15 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 39
• Rotatable Bonds: 63
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2633.61
LogP ≤ 5	-7.37
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 [5-[[6-[3-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-methylanilino]-6-oxohexyl]carbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;[5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;bis(carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide);N-(2,3,4,5,6-pentahydroxyhexyl)pyridine-4-carboxamide;N-pentan-2-ylpyridine-4-carboxamide?

The IUPAC name of [5-[[6-[3-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-methylanilino]-6-oxohexyl]carbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;[5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;bis(carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide);N-(2,3,4,5,6-pentahydroxyhexyl)pyridine-4-carboxamide;N-pentan-2-ylpyridine-4-carboxamide (CID 159744152) is [5-[[6-[3-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-methylanilino]-6-oxohexyl]carbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;[5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;bis(carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide);N-(2,3,4,5,6-pentahydroxyhexyl)pyridine-4-carboxamide;N-pentan-2-ylpyridine-4-carboxamide.

What is the SMILES notation for [5-[[6-[3-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-methylanilino]-6-oxohexyl]carbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;[5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;bis(carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide);N-(2,3,4,5,6-pentahydroxyhexyl)pyridine-4-carboxamide;N-pentan-2-ylpyridine-4-carboxamide?

The canonical SMILES for [5-[[6-[3-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-methylanilino]-6-oxohexyl]carbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;[5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;bis(carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide);N-(2,3,4,5,6-pentahydroxyhexyl)pyridine-4-carboxamide;N-pentan-2-ylpyridine-4-carboxamide is CCCC(C)NC(=O)c1ccncc1.CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](NC(=O)c1cc(C)cc(NC(=O)CCCCCNC(=O)c2ccc(N=[N+]=[Tc])nc2)c1)C(C)C.NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)c2ccc(N=[N+]=[Tc])nc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.O=C(NCC(O)C(O)C(O)C(O)CO)c1ccncc1.O=C(O)C[N-]C(CO)(CO)CO.O=C(O)C[N-]C(CO)(CO)CO.

What is the InChIKey of [5-[[6-[3-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-methylanilino]-6-oxohexyl]carbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;[5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;bis(carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide);N-(2,3,4,5,6-pentahydroxyhexyl)pyridine-4-carboxamide;N-pentan-2-ylpyridine-4-carboxamide?

The InChIKey is XHBVFTJWSUUYBA-XWERKALRSA-N. The full InChI is InChI=1S/C39H56N13O9.C33H43N12O9.C12H18N2O6.C11H16N2O.2C6H12NO5.2Tc/c1-22(2)33(38(61)52(5)28(10-9-15-45-39(40)41)37(60)47-21-31(54)49-27(19-32(55)56)36(59)43-4)50-35(58)25-16-23(3)17-26(18-25)48-30(53)11-7-6-8-14-44-34(57)24-12-13-29(51-42)46-20-24;34-33(35)38-13-3-5-21-29(51)40-17-26(47)41-24(15-27(48)49)32(54)44-23(14-18-6-9-20(46)10-7-18)31(53)43-22(30(52)42-21)4-1-2-12-37-28(50)19-8-11-25(45-36)39-16-19;15-6-9(17)11(19)10(18)8(16)5-14-12(20)7-1-3-13-4-2-7;1-3-4-9(2)13-11(14)10-5-7-12-8-6-10;2*8-2-6(3-9,4-10)7-1-5(11)12;;/h12-13,16-18,20,22,27-28,33H,6-11,14-15,19,21H2,1-5H3,(H,43,59)(H,44,57)(H,47,60)(H,48,53)(H,49,54)(H,50,58)(H,55,56)(H4,40,41,45);6-11,16,21-24,46H,1-5,12-15,17H2,(H,37,50)(H,40,51)(H,41,47)(H,42,52)(H,43,53)(H,44,54)(H,48,49)(H4,34,35,38);1-4,8-11,15-19H,5-6H2,(H,14,20);5-9H,3-4H2,1-2H3,(H,13,14);2*8-10H,1-4H2,(H,11,12);;/q2*-1;;;2*-1;2*+2/t27-,28-,33+;21-,22-,23+,24-;;;;;;/m00....../s1.

What are the key properties of [5-[[6-[3-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-methylanilino]-6-oxohexyl]carbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;[5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;bis(carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide);N-(2,3,4,5,6-pentahydroxyhexyl)pyridine-4-carboxamide;N-pentan-2-ylpyridine-4-carboxamide?

[5-[[6-[3-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-methylanilino]-6-oxohexyl]carbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;[5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;bis(carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide);N-(2,3,4,5,6-pentahydroxyhexyl)pyridine-4-carboxamide;N-pentan-2-ylpyridine-4-carboxamide has a molecular weight of 2633.61 g/mol, XLogP of -7.37, 63 rotatable bonds, 34 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[6-[3-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-methylanilino]-6-oxohexyl]carbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;[5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-pyridinyl]iminoazaniumylidenetechnetium;bis(carboxymethyl-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanide);N-(2,3,4,5,6-pentahydroxyhexyl)pyridine-4-carboxamide;N-pentan-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 159744152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).