(2S)-3-[4-[4-[2-[2-[3-[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

C63H82N10O22S4 — CID 58590008

About (2S)-3-[4-[4-[2-[2-[3-[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

(2S)-3-[4-[4-[2-[2-[3-[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (PubChem CID 58590008) has the molecular formula C63H82N10O22S4 and a molecular weight of 1459.66 g/mol. Its IUPAC name is (2S)-3-[4-[4-[2-[2-[3-[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[4-[2-[2-[3-[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 58590008
• Molecular Formula: C63H82N10O22S4
• Molecular Weight: 1459.66 g/mol
• Exact Mass: 1458.45
• IUPAC Name: (2S)-3-[4-[4-[2-[2-[3-[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
• SMILES: CC1(C)SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCN(C(=O)OCCOCCOCCCOCCOCCOC(=O)N3CCN(C(=O)Oc4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)CC3)CC2)cc1)C(=O)O
• InChI: InChI=1S/C63H82N10O22S4/c1-62(2)52(72(42-96-62)98(84,85)48-8-5-18-64-40-48)54(74)66-50(56(76)77)38-44-10-14-46(15-11-44)94-60(82)70-24-20-68(21-25-70)58(80)92-36-34-90-32-30-88-28-7-29-89-31-33-91-35-37-93-59(81)69-22-26-71(27-23-69)61(83)95-47-16-12-45(13-17-47)39-51(57(78)79)67-55(75)53-63(3,4)97-43-73(53)99(86,87)49-9-6-19-65-41-49/h5-6,8-19,40-41,50-53H,7,20-39,42-43H2,1-4H3,(H,66,74)(H,67,75)(H,76,77)(H,78,79)/t50-,51-,52+,53+/m0/s1
• InChIKey: ZTRNNHUOPGVDBQ-URHIXREGSA-N
• XLogP: 3.45
• TPSA: 388.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1459.66
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[2-[2-[3-[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[4-[2-[2-[3-[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (CID 58590008) is (2S)-3-[4-[4-[2-[2-[3-[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[4-[2-[2-[3-[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[4-[2-[2-[3-[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is CC1(C)SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCN(C(=O)OCCOCCOCCCOCCOCCOC(=O)N3CCN(C(=O)Oc4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)CC3)CC2)cc1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[4-[2-[2-[3-[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The InChIKey is ZTRNNHUOPGVDBQ-URHIXREGSA-N. The full InChI is InChI=1S/C63H82N10O22S4/c1-62(2)52(72(42-96-62)98(84,85)48-8-5-18-64-40-48)54(74)66-50(56(76)77)38-44-10-14-46(15-11-44)94-60(82)70-24-20-68(21-25-70)58(80)92-36-34-90-32-30-88-28-7-29-89-31-33-91-35-37-93-59(81)69-22-26-71(27-23-69)61(83)95-47-16-12-45(13-17-47)39-51(57(78)79)67-55(75)53-63(3,4)97-43-73(53)99(86,87)49-9-6-19-65-41-49/h5-6,8-19,40-41,50-53H,7,20-39,42-43H2,1-4H3,(H,66,74)(H,67,75)(H,76,77)(H,78,79)/t50-,51-,52+,53+/m0/s1.

What are the key properties of (2S)-3-[4-[4-[2-[2-[3-[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

(2S)-3-[4-[4-[2-[2-[3-[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid has a molecular weight of 1459.66 g/mol, XLogP of 3.45, 32 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[4-[2-[2-[3-[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58590008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).