4-hydroxy-4-methyl-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]pent-2-ynamide

C33H48N4O4 — CID 58248231

IUPAC4-hydroxy-4-methyl-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]pent-2-ynamide
SMILESCC(C)N1C(=O)N(CC2CCOCC2)CC12CC1CCC(C2)N1CC[C@H](NC(=O)C#CC(C)(C)O)c1ccccc1
InChIInChI=1S/C33H48N4O4/c1-24(2)37-31(39)35(22-25-14-18-41-19-15-25)23-33(37)20-27-10-11-28(21-33)36(27)17-13-29(26-8-6-5-7-9-26)34-30(38)12-16-32(3,4)40/h5-9,24-25,27-29,40H,10-11,13-15,17-23H2,1-4H3,(H,34,38)/t27?,28?,29-,33?/m0/s1
InChIKeyRJMLZBZYWCUGMS-JWODEITQSA-N
MW564.77 g/mol
LogP3.95
Rot. Bonds8

About 4-hydroxy-4-methyl-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]pent-2-ynamide

4-hydroxy-4-methyl-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]pent-2-ynamide (PubChem CID 58248231) has the molecular formula C33H48N4O4 and a molecular weight of 564.77 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]pent-2-ynamide.

Molecular Properties

Compound Name4-hydroxy-4-methyl-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]pent-2-ynamide
PubChem CID58248231
Molecular FormulaC33H48N4O4
Molecular Weight564.77 g/mol
Exact Mass564.37
IUPAC Name4-hydroxy-4-methyl-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]pent-2-ynamide
SMILESCC(C)N1C(=O)N(CC2CCOCC2)CC12CC1CCC(C2)N1CC[C@H](NC(=O)C#CC(C)(C)O)c1ccccc1
InChIInChI=1S/C33H48N4O4/c1-24(2)37-31(39)35(22-25-14-18-41-19-15-25)23-33(37)20-27-10-11-28(21-33)36(27)17-13-29(26-8-6-5-7-9-26)34-30(38)12-16-32(3,4)40/h5-9,24-25,27-29,40H,10-11,13-15,17-23H2,1-4H3,(H,34,38)/t27?,28?,29-,33?/m0/s1
InChIKeyRJMLZBZYWCUGMS-JWODEITQSA-N
XLogP3.95
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.77
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methyl-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]pent-2-ynamide?
The IUPAC name of 4-hydroxy-4-methyl-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]pent-2-ynamide (CID 58248231) is 4-hydroxy-4-methyl-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]pent-2-ynamide.
What is the SMILES notation for 4-hydroxy-4-methyl-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]pent-2-ynamide?
The canonical SMILES for 4-hydroxy-4-methyl-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]pent-2-ynamide is CC(C)N1C(=O)N(CC2CCOCC2)CC12CC1CCC(C2)N1CC[C@H](NC(=O)C#CC(C)(C)O)c1ccccc1.
What is the InChIKey of 4-hydroxy-4-methyl-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]pent-2-ynamide?
The InChIKey is RJMLZBZYWCUGMS-JWODEITQSA-N. The full InChI is InChI=1S/C33H48N4O4/c1-24(2)37-31(39)35(22-25-14-18-41-19-15-25)23-33(37)20-27-10-11-28(21-33)36(27)17-13-29(26-8-6-5-7-9-26)34-30(38)12-16-32(3,4)40/h5-9,24-25,27-29,40H,10-11,13-15,17-23H2,1-4H3,(H,34,38)/t27?,28?,29-,33?/m0/s1.
What are the key properties of 4-hydroxy-4-methyl-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]pent-2-ynamide?
4-hydroxy-4-methyl-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]pent-2-ynamide has a molecular weight of 564.77 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]pent-2-ynamide is sourced from PubChem (CID 58248231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).