tert-butyl N-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]carbamate

C28H38N4O3 — CID 91017726

About tert-butyl N-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]carbamate (PubChem CID 91017726) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is tert-butyl N-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]carbamate
• PubChem CID: 91017726
• Molecular Formula: C28H38N4O3
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.29
• IUPAC Name: tert-butyl N-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]carbamate
• SMILES: Cc1ccc(C)n1-c1ccc([C@@H](O)CN[C@H](C)Cc2cccc(CNC(=O)OC(C)(C)C)c2)cn1
• InChI: InChI=1S/C28H38N4O3/c1-19(14-22-8-7-9-23(15-22)16-31-27(34)35-28(4,5)6)29-18-25(33)24-12-13-26(30-17-24)32-20(2)10-11-21(32)3/h7-13,15,17,19,25,29,33H,14,16,18H2,1-6H3,(H,31,34)/t19-,25+/m1/s1
• InChIKey: CQEKPSVKONWUBW-CLOONOSVSA-N
• XLogP: 4.77
• TPSA: 88.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]carbamate (CID 91017726) is tert-butyl N-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]carbamate is Cc1ccc(C)n1-c1ccc([C@@H](O)CN[C@H](C)Cc2cccc(CNC(=O)OC(C)(C)C)c2)cn1.

What is the InChIKey of tert-butyl N-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]carbamate?

The InChIKey is CQEKPSVKONWUBW-CLOONOSVSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-19(14-22-8-7-9-23(15-22)16-31-27(34)35-28(4,5)6)29-18-25(33)24-12-13-26(30-17-24)32-20(2)10-11-21(32)3/h7-13,15,17,19,25,29,33H,14,16,18H2,1-6H3,(H,31,34)/t19-,25+/m1/s1.

What are the key properties of tert-butyl N-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]carbamate?

tert-butyl N-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]carbamate has a molecular weight of 478.64 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]carbamate is sourced from PubChem (CID 91017726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).