tert-butyl N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

C26H46N4O5 — CID 135231781

About tert-butyl N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

tert-butyl N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (PubChem CID 135231781) has the molecular formula C26H46N4O5 and a molecular weight of 494.68 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
• PubChem CID: 135231781
• Molecular Formula: C26H46N4O5
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.35
• IUPAC Name: tert-butyl N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCCc1coc(CN)n1)CCCN(C(=O)OC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C26H46N4O5/c1-25(2,3)34-23(31)29(15-10-12-20-19-33-22(18-27)28-20)16-11-17-30(21-13-8-7-9-14-21)24(32)35-26(4,5)6/h19,21H,7-18,27H2,1-6H3
• InChIKey: CMAGDQCSQHTALC-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 111.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (CID 135231781) is tert-butyl N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is CC(C)(C)OC(=O)N(CCCc1coc(CN)n1)CCCN(C(=O)OC(C)(C)C)C1CCCCC1.

What is the InChIKey of tert-butyl N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?

The InChIKey is CMAGDQCSQHTALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O5/c1-25(2,3)34-23(31)29(15-10-12-20-19-33-22(18-27)28-20)16-11-17-30(21-13-8-7-9-14-21)24(32)35-26(4,5)6/h19,21H,7-18,27H2,1-6H3.

What are the key properties of tert-butyl N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?

tert-butyl N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate has a molecular weight of 494.68 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-(aminomethyl)-1,3-oxazol-4-yl]propyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is sourced from PubChem (CID 135231781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).