15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C33H40N2O3 — CID 110072668

About 15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 110072668) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is 15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: 15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• PubChem CID: 110072668
• Molecular Formula: C33H40N2O3
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.30
• IUPAC Name: 15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• SMILES: O=C(N[C@H](CO)Cc1ccccc1)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCC1)CCCCCO2
• InChI: InChI=1S/C33H40N2O3/c36-24-30(21-25-9-3-1-4-10-25)34-33(37)28-15-16-32-29(22-28)20-26-11-7-12-27(19-26)23-35(31-13-8-14-31)17-5-2-6-18-38-32/h1,3-4,7,9-12,15-16,19,22,30-31,36H,2,5-6,8,13-14,17-18,20-21,23-24H2,(H,34,37)/t30-/m0/s1
• InChIKey: GMWJDTVXVCOYFO-PMERELPUSA-N
• XLogP: 5.53
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The IUPAC name of 15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 110072668) is 15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

What is the SMILES notation for 15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The canonical SMILES for 15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is O=C(N[C@H](CO)Cc1ccccc1)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCC1)CCCCCO2.

What is the InChIKey of 15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The InChIKey is GMWJDTVXVCOYFO-PMERELPUSA-N. The full InChI is InChI=1S/C33H40N2O3/c36-24-30(21-25-9-3-1-4-10-25)34-33(37)28-15-16-32-29(22-28)20-26-11-7-12-27(19-26)23-35(31-13-8-14-31)17-5-2-6-18-38-32/h1,3-4,7,9-12,15-16,19,22,30-31,36H,2,5-6,8,13-14,17-18,20-21,23-24H2,(H,34,37)/t30-/m0/s1.

What are the key properties of 15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide has a molecular weight of 512.69 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-cyclobutyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is sourced from PubChem (CID 110072668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).