3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid

C34H52N4O5 — CID 71202216

IUPAC3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
SMILESC[C@@H]1COCCN1C1=NC2(CCC(C(C)(C)C)CC2)N([C@H](CCC(C)(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)C1=O
InChIInChI=1S/C34H52N4O5/c1-23-22-43-21-20-37(23)29-31(42)38(34(36-29)17-12-26(13-18-34)33(5,6)7)27(14-16-32(2,3)4)24-8-10-25(11-9-24)30(41)35-19-15-28(39)40/h8-11,23,26-27H,12-22H2,1-7H3,(H,35,41)(H,39,40)/t23-,26?,27-,34?/m1/s1
InChIKeyFDRWAUPZESGRRW-VSJXQRBYSA-N
MW596.81 g/mol
LogP5.65
Rot. Bonds8

About 3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (PubChem CID 71202216) has the molecular formula C34H52N4O5 and a molecular weight of 596.81 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
PubChem CID71202216
Molecular FormulaC34H52N4O5
Molecular Weight596.81 g/mol
Exact Mass596.39
IUPAC Name3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
SMILESC[C@@H]1COCCN1C1=NC2(CCC(C(C)(C)C)CC2)N([C@H](CCC(C)(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)C1=O
InChIInChI=1S/C34H52N4O5/c1-23-22-43-21-20-37(23)29-31(42)38(34(36-29)17-12-26(13-18-34)33(5,6)7)27(14-16-32(2,3)4)24-8-10-25(11-9-24)30(41)35-19-15-28(39)40/h8-11,23,26-27H,12-22H2,1-7H3,(H,35,41)(H,39,40)/t23-,26?,27-,34?/m1/s1
InChIKeyFDRWAUPZESGRRW-VSJXQRBYSA-N
XLogP5.65
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (CID 71202216) is 3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is C[C@@H]1COCCN1C1=NC2(CCC(C(C)(C)C)CC2)N([C@H](CCC(C)(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)C1=O.
What is the InChIKey of 3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The InChIKey is FDRWAUPZESGRRW-VSJXQRBYSA-N. The full InChI is InChI=1S/C34H52N4O5/c1-23-22-43-21-20-37(23)29-31(42)38(34(36-29)17-12-26(13-18-34)33(5,6)7)27(14-16-32(2,3)4)24-8-10-25(11-9-24)30(41)35-19-15-28(39)40/h8-11,23,26-27H,12-22H2,1-7H3,(H,35,41)(H,39,40)/t23-,26?,27-,34?/m1/s1.
What are the key properties of 3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid has a molecular weight of 596.81 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71202216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).