2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid

C33H47N5O8S — CID 166772062

About 2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid

2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid (PubChem CID 166772062) has the molecular formula C33H47N5O8S and a molecular weight of 673.83 g/mol. Its IUPAC name is 2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid
• PubChem CID: 166772062
• Molecular Formula: C33H47N5O8S
• Molecular Weight: 673.83 g/mol
• Exact Mass: 673.31
• IUPAC Name: 2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)O)c2)cs1)C1CCCCC1
• InChI: InChI=1S/C33H47N5O8S/c1-22(34-2)30(40)37-28(23-8-4-3-5-9-23)32(41)38-14-7-12-27(38)31-36-26(21-47-31)29(39)24-10-6-11-25(20-24)46-19-18-45-17-16-44-15-13-35-33(42)43/h6,10-11,20-23,27-28,34-35H,3-5,7-9,12-19H2,1-2H3,(H,37,40)(H,42,43)/t22-,27+,28-/m0/s1
• InChIKey: ZSVIOAUNSYAGSM-ZGOJTZKKSA-N
• XLogP: 3.39
• TPSA: 168.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.83
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid?

The IUPAC name of 2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid (CID 166772062) is 2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid?

The canonical SMILES for 2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)O)c2)cs1)C1CCCCC1.

What is the InChIKey of 2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid?

The InChIKey is ZSVIOAUNSYAGSM-ZGOJTZKKSA-N. The full InChI is InChI=1S/C33H47N5O8S/c1-22(34-2)30(40)37-28(23-8-4-3-5-9-23)32(41)38-14-7-12-27(38)31-36-26(21-47-31)29(39)24-10-6-11-25(20-24)46-19-18-45-17-16-44-15-13-35-33(42)43/h6,10-11,20-23,27-28,34-35H,3-5,7-9,12-19H2,1-2H3,(H,37,40)(H,42,43)/t22-,27+,28-/m0/s1.

What are the key properties of 2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid?

2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid has a molecular weight of 673.83 g/mol, XLogP of 3.39, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 166772062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).