tert-butyl N-[2-[3-[3-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]propylamino]-3-oxopropoxy]ethyl]carbamate

C32H42N6O6 — CID 166555618

About tert-butyl N-[2-[3-[3-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]propylamino]-3-oxopropoxy]ethyl]carbamate

tert-butyl N-[2-[3-[3-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]propylamino]-3-oxopropoxy]ethyl]carbamate (PubChem CID 166555618) has the molecular formula C32H42N6O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]propylamino]-3-oxopropoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[3-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]propylamino]-3-oxopropoxy]ethyl]carbamate
• PubChem CID: 166555618
• Molecular Formula: C32H42N6O6
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.32
• IUPAC Name: tert-butyl N-[2-[3-[3-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]propylamino]-3-oxopropoxy]ethyl]carbamate
• SMILES: CCc1c(-c2ccc(C(=O)NCCCNC(=O)CCOCCNC(=O)OC(C)(C)C)nc2)cnc(N)c1-c1ccc(O)cc1
• InChI: InChI=1S/C32H42N6O6/c1-5-24-25(20-38-29(33)28(24)21-7-10-23(39)11-8-21)22-9-12-26(37-19-22)30(41)35-15-6-14-34-27(40)13-17-43-18-16-36-31(42)44-32(2,3)4/h7-12,19-20,39H,5-6,13-18H2,1-4H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,42)
• InChIKey: RQWUJVSNPBBSMF-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 177.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[3-[3-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]propylamino]-3-oxopropoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[3-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]propylamino]-3-oxopropoxy]ethyl]carbamate (CID 166555618) is tert-butyl N-[2-[3-[3-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]propylamino]-3-oxopropoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[3-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]propylamino]-3-oxopropoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[3-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]propylamino]-3-oxopropoxy]ethyl]carbamate is CCc1c(-c2ccc(C(=O)NCCCNC(=O)CCOCCNC(=O)OC(C)(C)C)nc2)cnc(N)c1-c1ccc(O)cc1.

What is the InChIKey of tert-butyl N-[2-[3-[3-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]propylamino]-3-oxopropoxy]ethyl]carbamate?

The InChIKey is RQWUJVSNPBBSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O6/c1-5-24-25(20-38-29(33)28(24)21-7-10-23(39)11-8-21)22-9-12-26(37-19-22)30(41)35-15-6-14-34-27(40)13-17-43-18-16-36-31(42)44-32(2,3)4/h7-12,19-20,39H,5-6,13-18H2,1-4H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,42).

What are the key properties of tert-butyl N-[2-[3-[3-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]propylamino]-3-oxopropoxy]ethyl]carbamate?

tert-butyl N-[2-[3-[3-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]propylamino]-3-oxopropoxy]ethyl]carbamate has a molecular weight of 606.72 g/mol, XLogP of 3.83, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[3-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]propylamino]-3-oxopropoxy]ethyl]carbamate is sourced from PubChem (CID 166555618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).