tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C30H39N7O5S — CID 87638720

About tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 87638720) has the molecular formula C30H39N7O5S and a molecular weight of 609.75 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 87638720
• Molecular Formula: C30H39N7O5S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.27
• IUPAC Name: tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(C(CCCCN2CCOCC2)NC(=O)Nc2nccs2)cn1
• InChI: InChI=1S/C30H39N7O5S/c1-30(2,3)42-29(40)35-24-10-5-4-9-23(24)33-26(38)25-12-11-21(20-32-25)22(34-27(39)36-28-31-13-19-43-28)8-6-7-14-37-15-17-41-18-16-37/h4-5,9-13,19-20,22H,6-8,14-18H2,1-3H3,(H,33,38)(H,35,40)(H2,31,34,36,39)
• InChIKey: ZOUJSTCGPTXPPT-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 146.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
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-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 87638720) is tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(C(CCCCN2CCOCC2)NC(=O)Nc2nccs2)cn1.

What is the InChIKey of tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is ZOUJSTCGPTXPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O5S/c1-30(2,3)42-29(40)35-24-10-5-4-9-23(24)33-26(38)25-12-11-21(20-32-25)22(34-27(39)36-28-31-13-19-43-28)8-6-7-14-37-15-17-41-18-16-37/h4-5,9-13,19-20,22H,6-8,14-18H2,1-3H3,(H,33,38)(H,35,40)(H2,31,34,36,39).

What are the key properties of tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 609.75 g/mol, XLogP of 5.50, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 87638720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).