tert-butyl N-[1-[[(4S)-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(2-methylpyrimidin-5-yl)oxyhexyl]amino]ethenyl]carbamate

C23H39N5O6 — CID 164986814

About tert-butyl N-[1-[[(4S)-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(2-methylpyrimidin-5-yl)oxyhexyl]amino]ethenyl]carbamate

tert-butyl N-[1-[[(4S)-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(2-methylpyrimidin-5-yl)oxyhexyl]amino]ethenyl]carbamate (PubChem CID 164986814) has the molecular formula C23H39N5O6 and a molecular weight of 481.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[(4S)-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(2-methylpyrimidin-5-yl)oxyhexyl]amino]ethenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(4S)-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(2-methylpyrimidin-5-yl)oxyhexyl]amino]ethenyl]carbamate
• PubChem CID: 164986814
• Molecular Formula: C23H39N5O6
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.29
• IUPAC Name: tert-butyl N-[1-[[(4S)-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(2-methylpyrimidin-5-yl)oxyhexyl]amino]ethenyl]carbamate
• SMILES: C=C(NCCC[C@H](NC(=O)C(C)(C)OC)C(O)COc1cnc(C)nc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H39N5O6/c1-15-25-12-17(13-26-15)33-14-19(29)18(28-20(30)23(6,7)32-8)10-9-11-24-16(2)27-21(31)34-22(3,4)5/h12-13,18-19,24,29H,2,9-11,14H2,1,3-8H3,(H,27,31)(H,28,30)/t18-,19?/m0/s1
• InChIKey: FAJQNMZLSJTTBV-OYKVQYDMSA-N
• XLogP: 1.80
• TPSA: 143.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	1.80
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-[1-[[(4S)-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(2-methylpyrimidin-5-yl)oxyhexyl]amino]ethenyl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(4S)-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(2-methylpyrimidin-5-yl)oxyhexyl]amino]ethenyl]carbamate (CID 164986814) is tert-butyl N-[1-[[(4S)-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(2-methylpyrimidin-5-yl)oxyhexyl]amino]ethenyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(4S)-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(2-methylpyrimidin-5-yl)oxyhexyl]amino]ethenyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(4S)-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(2-methylpyrimidin-5-yl)oxyhexyl]amino]ethenyl]carbamate is C=C(NCCC[C@H](NC(=O)C(C)(C)OC)C(O)COc1cnc(C)nc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[(4S)-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(2-methylpyrimidin-5-yl)oxyhexyl]amino]ethenyl]carbamate?

The InChIKey is FAJQNMZLSJTTBV-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H39N5O6/c1-15-25-12-17(13-26-15)33-14-19(29)18(28-20(30)23(6,7)32-8)10-9-11-24-16(2)27-21(31)34-22(3,4)5/h12-13,18-19,24,29H,2,9-11,14H2,1,3-8H3,(H,27,31)(H,28,30)/t18-,19?/m0/s1.

What are the key properties of tert-butyl N-[1-[[(4S)-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(2-methylpyrimidin-5-yl)oxyhexyl]amino]ethenyl]carbamate?

tert-butyl N-[1-[[(4S)-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(2-methylpyrimidin-5-yl)oxyhexyl]amino]ethenyl]carbamate has a molecular weight of 481.59 g/mol, XLogP of 1.80, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(4S)-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(2-methylpyrimidin-5-yl)oxyhexyl]amino]ethenyl]carbamate is sourced from PubChem (CID 164986814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).