tert-butyl N-[2-[2-[2-[3-[2-[(2S)-1-[2-cyclohexyl-2-[2-(methylcarbamoyloxy)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate

C38H55N5O10S — CID 138696034

About tert-butyl N-[2-[2-[2-[3-[2-[(2S)-1-[2-cyclohexyl-2-[2-(methylcarbamoyloxy)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[3-[2-[(2S)-1-[2-cyclohexyl-2-[2-(methylcarbamoyloxy)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 138696034) has the molecular formula C38H55N5O10S and a molecular weight of 773.95 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[3-[2-[(2S)-1-[2-cyclohexyl-2-[2-(methylcarbamoyloxy)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[3-[2-[(2S)-1-[2-cyclohexyl-2-[2-(methylcarbamoyloxy)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 138696034
• Molecular Formula: C38H55N5O10S
• Molecular Weight: 773.95 g/mol
• Exact Mass: 773.37
• IUPAC Name: tert-butyl N-[2-[2-[2-[3-[2-[(2S)-1-[2-cyclohexyl-2-[2-(methylcarbamoyloxy)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CNC(=O)OC(C)C(=O)NC(C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)OC(C)(C)C)c2)cs1)C1CCCCC1
• InChI: InChI=1S/C38H55N5O10S/c1-25(52-36(47)39-5)33(45)42-31(26-11-7-6-8-12-26)35(46)43-17-10-15-30(43)34-41-29(24-54-34)32(44)27-13-9-14-28(23-27)51-22-21-50-20-19-49-18-16-40-37(48)53-38(2,3)4/h9,13-14,23-26,30-31H,6-8,10-12,15-22H2,1-5H3,(H,39,47)(H,40,48)(H,42,45)/t25?,30-,31?/m0/s1
• InChIKey: FGDAELXNJPIRMZ-POUISYMWSA-N
• XLogP: 4.78
• TPSA: 183.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.95
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[3-[2-[(2S)-1-[2-cyclohexyl-2-[2-(methylcarbamoyloxy)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[3-[2-[(2S)-1-[2-cyclohexyl-2-[2-(methylcarbamoyloxy)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate (CID 138696034) is tert-butyl N-[2-[2-[2-[3-[2-[(2S)-1-[2-cyclohexyl-2-[2-(methylcarbamoyloxy)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[3-[2-[(2S)-1-[2-cyclohexyl-2-[2-(methylcarbamoyloxy)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[3-[2-[(2S)-1-[2-cyclohexyl-2-[2-(methylcarbamoyloxy)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate is CNC(=O)OC(C)C(=O)NC(C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)OC(C)(C)C)c2)cs1)C1CCCCC1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[3-[2-[(2S)-1-[2-cyclohexyl-2-[2-(methylcarbamoyloxy)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is FGDAELXNJPIRMZ-POUISYMWSA-N. The full InChI is InChI=1S/C38H55N5O10S/c1-25(52-36(47)39-5)33(45)42-31(26-11-7-6-8-12-26)35(46)43-17-10-15-30(43)34-41-29(24-54-34)32(44)27-13-9-14-28(23-27)51-22-21-50-20-19-49-18-16-40-37(48)53-38(2,3)4/h9,13-14,23-26,30-31H,6-8,10-12,15-22H2,1-5H3,(H,39,47)(H,40,48)(H,42,45)/t25?,30-,31?/m0/s1.

What are the key properties of tert-butyl N-[2-[2-[2-[3-[2-[(2S)-1-[2-cyclohexyl-2-[2-(methylcarbamoyloxy)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[3-[2-[(2S)-1-[2-cyclohexyl-2-[2-(methylcarbamoyloxy)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 773.95 g/mol, XLogP of 4.78, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[3-[2-[(2S)-1-[2-cyclohexyl-2-[2-(methylcarbamoyloxy)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 138696034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).