(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-1-[[4-[[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]piperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C54H73N8O11S3+ — CID 121378957

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-1-[[4-[[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]piperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-1-[[4-[[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]piperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 121378957) has the molecular formula C54H73N8O11S3+ and a molecular weight of 1106.42 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-1-[[4-[[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]piperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-1-[[4-[[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]piperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 121378957
• Molecular Formula: C54H73N8O11S3+
• Molecular Weight: 1106.42 g/mol
• Exact Mass: 1105.46
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-1-[[4-[[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]piperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[N+]1(C)Cc1ccc(NC(=O)OC[C@@H](C)SSc2ccc([N+](=O)[O-])nc2)cc1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C54H72N8O11S3/c1-10-34(4)48(52(66)60(8)44(33(2)3)28-46(73-37(7)63)51-58-43(32-74-51)49(64)56-41(26-35(5)53(67)68)27-38-16-12-11-13-17-38)59-50(65)45-18-14-15-25-62(45,9)30-39-19-21-40(22-20-39)57-54(69)72-31-36(6)75-76-42-23-24-47(55-29-42)61(70)71/h11-13,16-17,19-24,29,32-36,41,44-46,48H,10,14-15,18,25-28,30-31H2,1-9H3,(H3-,56,57,59,64,65,67,68,69)/p+1/t34-,35-,36+,41+,44+,45+,46+,48-,62?/m0/s1
• InChIKey: FVZABGIKJSSIQM-KDOZOHQXSA-O
• XLogP: 9.48
• TPSA: 249.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.42
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-1-[[4-[[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]piperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-1-[[4-[[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]piperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 121378957) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-1-[[4-[[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]piperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-1-[[4-[[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]piperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-1-[[4-[[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]piperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[N+]1(C)Cc1ccc(NC(=O)OC[C@@H](C)SSc2ccc([N+](=O)[O-])nc2)cc1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-1-[[4-[[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]piperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is FVZABGIKJSSIQM-KDOZOHQXSA-O. The full InChI is InChI=1S/C54H72N8O11S3/c1-10-34(4)48(52(66)60(8)44(33(2)3)28-46(73-37(7)63)51-58-43(32-74-51)49(64)56-41(26-35(5)53(67)68)27-38-16-12-11-13-17-38)59-50(65)45-18-14-15-25-62(45,9)30-39-19-21-40(22-20-39)57-54(69)72-31-36(6)75-76-42-23-24-47(55-29-42)61(70)71/h11-13,16-17,19-24,29,32-36,41,44-46,48H,10,14-15,18,25-28,30-31H2,1-9H3,(H3-,56,57,59,64,65,67,68,69)/p+1/t34-,35-,36+,41+,44+,45+,46+,48-,62?/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-1-[[4-[[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]piperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-1-[[4-[[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]piperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 1106.42 g/mol, XLogP of 9.48, 27 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-1-[[4-[[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]piperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 121378957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).