[(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

C36H42N4O7 — CID 6698074

IUPAC[(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)Nc1cccc([C@@H]2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C36H42N4O7/c1-24(45-25(2)42)33(43)38-29-8-6-7-28(19-29)34-46-31(20-32(47-34)27-13-11-26(22-41)12-14-27)21-39-17-15-36(16-18-39)35(44)37-23-40(36)30-9-4-3-5-10-30/h3-14,19,24,31-32,34,41H,15-18,20-23H2,1-2H3,(H,37,44)(H,38,43)/t24-,31-,32+,34+/m0/s1
InChIKeyXZHLCHSSWLDWKP-GVMVUQRISA-N
MW642.75 g/mol
LogP4.04
Rot. Bonds9

About [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

[(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 6698074) has the molecular formula C36H42N4O7 and a molecular weight of 642.75 g/mol. Its IUPAC name is [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
PubChem CID6698074
Molecular FormulaC36H42N4O7
Molecular Weight642.75 g/mol
Exact Mass642.31
IUPAC Name[(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)Nc1cccc([C@@H]2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C36H42N4O7/c1-24(45-25(2)42)33(43)38-29-8-6-7-28(19-29)34-46-31(20-32(47-34)27-13-11-26(22-41)12-14-27)21-39-17-15-36(16-18-39)35(44)37-23-40(36)30-9-4-3-5-10-30/h3-14,19,24,31-32,34,41H,15-18,20-23H2,1-2H3,(H,37,44)(H,38,43)/t24-,31-,32+,34+/m0/s1
InChIKeyXZHLCHSSWLDWKP-GVMVUQRISA-N
XLogP4.04
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.75
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 4231590
[(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6681402
[(2S)-1-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6703614
1-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 6703585
N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 5101176
8-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 6698070
N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6698103
[(2S)-1-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6703350
N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide
CID 6679177
1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 4619572
8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6679187
[(2S)-1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6706251

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 6698074) is [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)Nc1cccc([C@@H]2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1.
What is the InChIKey of [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?
The InChIKey is XZHLCHSSWLDWKP-GVMVUQRISA-N. The full InChI is InChI=1S/C36H42N4O7/c1-24(45-25(2)42)33(43)38-29-8-6-7-28(19-29)34-46-31(20-32(47-34)27-13-11-26(22-41)12-14-27)21-39-17-15-36(16-18-39)35(44)37-23-40(36)30-9-4-3-5-10-30/h3-14,19,24,31-32,34,41H,15-18,20-23H2,1-2H3,(H,37,44)(H,38,43)/t24-,31-,32+,34+/m0/s1.
What are the key properties of [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?
[(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 642.75 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6698074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).