tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate

C37H48N4O5S2 — CID 101066003

About tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate

tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate (PubChem CID 101066003) has the molecular formula C37H48N4O5S2 and a molecular weight of 692.95 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate
• PubChem CID: 101066003
• Molecular Formula: C37H48N4O5S2
• Molecular Weight: 692.95 g/mol
• Exact Mass: 692.31
• IUPAC Name: tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate
• SMILES: CCCCCCCCc1csc(-c2ccc(S(=O)(=O)Nc3ccc(CCN(C[C@H](O)c4cccnc4)C(=O)OC(C)(C)C)cc3)cc2)n1
• InChI: InChI=1S/C37H48N4O5S2/c1-5-6-7-8-9-10-13-32-27-47-35(39-32)29-16-20-33(21-17-29)48(44,45)40-31-18-14-28(15-19-31)22-24-41(36(43)46-37(2,3)4)26-34(42)30-12-11-23-38-25-30/h11-12,14-21,23,25,27,34,40,42H,5-10,13,22,24,26H2,1-4H3/t34-/m0/s1
• InChIKey: AZSXOLRVNGJEFX-UMSFTDKQSA-N
• XLogP: 8.42
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.95
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate (CID 101066003) is tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate is CCCCCCCCc1csc(-c2ccc(S(=O)(=O)Nc3ccc(CCN(C[C@H](O)c4cccnc4)C(=O)OC(C)(C)C)cc3)cc2)n1.

What is the InChIKey of tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate?

The InChIKey is AZSXOLRVNGJEFX-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H48N4O5S2/c1-5-6-7-8-9-10-13-32-27-47-35(39-32)29-16-20-33(21-17-29)48(44,45)40-31-18-14-28(15-19-31)22-24-41(36(43)46-37(2,3)4)26-34(42)30-12-11-23-38-25-30/h11-12,14-21,23,25,27,34,40,42H,5-10,13,22,24,26H2,1-4H3/t34-/m0/s1.

What are the key properties of tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate?

tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate has a molecular weight of 692.95 g/mol, XLogP of 8.42, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 101066003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).