(4S)-4-[[(2R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-hydrazinyl-3-methylbutan-1-one;(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanamide;ethane;technetium-99;hydrate

C54H90N16O13S3Tc — CID 15991593

About (4S)-4-[[(2R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-hydrazinyl-3-methylbutan-1-one;(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanamide;ethane;technetium-99;hydrate

(4S)-4-[[(2R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-hydrazinyl-3-methylbutan-1-one;(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanamide;ethane;technetium-99;hydrate (PubChem CID 15991593) has the molecular formula C54H90N16O13S3Tc and a molecular weight of 1366.52 g/mol. Its IUPAC name is (4S)-4-[[(2R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-hydrazinyl-3-methylbutan-1-one;(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanamide;ethane;technetium-99;hydrate.

Molecular Properties

• Compound Name: (4S)-4-[[(2R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-hydrazinyl-3-methylbutan-1-one;(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanamide;ethane;technetium-99;hydrate
• PubChem CID: 15991593
• Molecular Formula: C54H90N16O13S3Tc
• Molecular Weight: 1366.52 g/mol
• Exact Mass: 1365.51
• IUPAC Name: (4S)-4-[[(2R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-hydrazinyl-3-methylbutan-1-one;(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanamide;ethane;technetium-99;hydrate
• SMILES: CC.CC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(C)=O.CC(=O)[C@@H]1CCCN1C(=O)[C@@H](NN)C(C)C.CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCN=C(N)N.O.[99Tc]
• InChI: InChI=1S/C21H31N7O3S.C20H30N6O7S2.C11H21N3O2.C2H6.H2O.Tc/c1-12(29)17(9-13-10-26-16-7-3-2-5-14(13)16)27-20(31)18(11-32)28-19(30)15(22)6-4-8-25-21(23)24;1-10(27)14(5-12-6-21-9-22-12)25-18(31)13(3-4-17(29)30)24-20(33)16(8-35)26-19(32)15(7-34)23-11(2)28;1-7(2)10(13-12)11(16)14-6-4-5-9(14)8(3)15;1-2;;/h2-3,5,7,10,15,17-18,26,32H,4,6,8-9,11,22H2,1H3,(H,27,31)(H,28,30)(H4,23,24,25);6,9,13-16,34-35H,3-5,7-8H2,1-2H3,(H,21,22)(H,23,28)(H,24,33)(H,25,31)(H,26,32)(H,29,30);7,9-10,13H,4-6,12H2,1-3H3;1-2H3;1H2;/t15-,17-,18-;13-,14-,15-,16-;9-,10-;;;/m000.../s1/i;;;;;1+1
• InChIKey: KQJMXKZRBASWEZ-WNUKQPFXSA-N
• XLogP: -1.94
• TPSA: 487.86 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.52
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-hydrazinyl-3-methylbutan-1-one;(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanamide;ethane;technetium-99;hydrate?

The IUPAC name of (4S)-4-[[(2R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-hydrazinyl-3-methylbutan-1-one;(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanamide;ethane;technetium-99;hydrate (CID 15991593) is (4S)-4-[[(2R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-hydrazinyl-3-methylbutan-1-one;(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanamide;ethane;technetium-99;hydrate.

What is the SMILES notation for (4S)-4-[[(2R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-hydrazinyl-3-methylbutan-1-one;(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanamide;ethane;technetium-99;hydrate?

The canonical SMILES for (4S)-4-[[(2R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-hydrazinyl-3-methylbutan-1-one;(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanamide;ethane;technetium-99;hydrate is CC.CC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(C)=O.CC(=O)[C@@H]1CCCN1C(=O)[C@@H](NN)C(C)C.CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCN=C(N)N.O.[99Tc].

What is the InChIKey of (4S)-4-[[(2R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-hydrazinyl-3-methylbutan-1-one;(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanamide;ethane;technetium-99;hydrate?

The InChIKey is KQJMXKZRBASWEZ-WNUKQPFXSA-N. The full InChI is InChI=1S/C21H31N7O3S.C20H30N6O7S2.C11H21N3O2.C2H6.H2O.Tc/c1-12(29)17(9-13-10-26-16-7-3-2-5-14(13)16)27-20(31)18(11-32)28-19(30)15(22)6-4-8-25-21(23)24;1-10(27)14(5-12-6-21-9-22-12)25-18(31)13(3-4-17(29)30)24-20(33)16(8-35)26-19(32)15(7-34)23-11(2)28;1-7(2)10(13-12)11(16)14-6-4-5-9(14)8(3)15;1-2;;/h2-3,5,7,10,15,17-18,26,32H,4,6,8-9,11,22H2,1H3,(H,27,31)(H,28,30)(H4,23,24,25);6,9,13-16,34-35H,3-5,7-8H2,1-2H3,(H,21,22)(H,23,28)(H,24,33)(H,25,31)(H,26,32)(H,29,30);7,9-10,13H,4-6,12H2,1-3H3;1-2H3;1H2;/t15-,17-,18-;13-,14-,15-,16-;9-,10-;;;/m000.../s1/i;;;;;1+1.

What are the key properties of (4S)-4-[[(2R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-hydrazinyl-3-methylbutan-1-one;(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanamide;ethane;technetium-99;hydrate?

(4S)-4-[[(2R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-hydrazinyl-3-methylbutan-1-one;(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanamide;ethane;technetium-99;hydrate has a molecular weight of 1366.52 g/mol, XLogP of -1.94, 31 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-5-oxopentanoic acid;(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-hydrazinyl-3-methylbutan-1-one;(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanamide;ethane;technetium-99;hydrate is sourced from PubChem (CID 15991593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).