tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate

C30H36N6O6S — CID 15550491

About tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate

tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate (PubChem CID 15550491) has the molecular formula C30H36N6O6S and a molecular weight of 608.72 g/mol. Its IUPAC name is tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate
• PubChem CID: 15550491
• Molecular Formula: C30H36N6O6S
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.24
• IUPAC Name: tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate
• SMILES: CC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)cc1)NS(=O)(=O)c1cccc2cccnc12
• InChI: InChI=1S/C30H36N6O6S/c1-30(2,3)42-28(39)23(36-43(40,41)24-9-4-7-21-8-5-16-31-26(21)24)19-34-27(38)22-13-10-20(11-14-22)12-15-25(37)35-29-32-17-6-18-33-29/h4-5,7-11,13-14,16,23,36H,6,12,15,17-19H2,1-3H3,(H,34,38)(H2,32,33,35,37)/t23-/m0/s1
• InChIKey: PPGHSGBIVNQSKC-QHCPKHFHSA-N
• XLogP: 2.05
• TPSA: 167.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate?

The IUPAC name of tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate (CID 15550491) is tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate.

What is the SMILES notation for tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate?

The canonical SMILES for tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate is CC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)cc1)NS(=O)(=O)c1cccc2cccnc12.

What is the InChIKey of tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate?

The InChIKey is PPGHSGBIVNQSKC-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36N6O6S/c1-30(2,3)42-28(39)23(36-43(40,41)24-9-4-7-21-8-5-16-31-26(21)24)19-34-27(38)22-13-10-20(11-14-22)12-15-25(37)35-29-32-17-6-18-33-29/h4-5,7-11,13-14,16,23,36H,6,12,15,17-19H2,1-3H3,(H,34,38)(H2,32,33,35,37)/t23-/m0/s1.

What are the key properties of tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate?

tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate has a molecular weight of 608.72 g/mol, XLogP of 2.05, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate is sourced from PubChem (CID 15550491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).