2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid

C31H29N3O6S — CID 70576587

IUPAC2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid
SMILESO=C(O)CC1NC(C(=O)OC(c2ccccc2)N2C(=O)c3ccccc3C2=O)C2(CCN(c3ccccc3)CC2)S1
InChIInChI=1S/C31H29N3O6S/c35-25(36)19-24-32-26(31(41-24)15-17-33(18-16-31)21-11-5-2-6-12-21)30(39)40-29(20-9-3-1-4-10-20)34-27(37)22-13-7-8-14-23(22)28(34)38/h1-14,24,26,29,32H,15-19H2,(H,35,36)
InChIKeyOWJGZMOOHFZSKJ-UHFFFAOYSA-N
MW571.66 g/mol
LogP4.07
Rot. Bonds7

About 2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid

2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid (PubChem CID 70576587) has the molecular formula C31H29N3O6S and a molecular weight of 571.66 g/mol. Its IUPAC name is 2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid
PubChem CID70576587
Molecular FormulaC31H29N3O6S
Molecular Weight571.66 g/mol
Exact Mass571.18
IUPAC Name2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid
SMILESO=C(O)CC1NC(C(=O)OC(c2ccccc2)N2C(=O)c3ccccc3C2=O)C2(CCN(c3ccccc3)CC2)S1
InChIInChI=1S/C31H29N3O6S/c35-25(36)19-24-32-26(31(41-24)15-17-33(18-16-31)21-11-5-2-6-12-21)30(39)40-29(20-9-3-1-4-10-20)34-27(37)22-13-7-8-14-23(22)28(34)38/h1-14,24,26,29,32H,15-19H2,(H,35,36)
InChIKeyOWJGZMOOHFZSKJ-UHFFFAOYSA-N
XLogP4.07
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid?
The IUPAC name of 2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid (CID 70576587) is 2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid is O=C(O)CC1NC(C(=O)OC(c2ccccc2)N2C(=O)c3ccccc3C2=O)C2(CCN(c3ccccc3)CC2)S1.
What is the InChIKey of 2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid?
The InChIKey is OWJGZMOOHFZSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6S/c35-25(36)19-24-32-26(31(41-24)15-17-33(18-16-31)21-11-5-2-6-12-21)30(39)40-29(20-9-3-1-4-10-20)34-27(37)22-13-7-8-14-23(22)28(34)38/h1-14,24,26,29,32H,15-19H2,(H,35,36).
What are the key properties of 2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid?
2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid has a molecular weight of 571.66 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-dioxoisoindol-2-yl)-phenylmethoxy]carbonyl-8-phenyl-1-thia-3,8-diazaspiro[4.5]decan-2-yl]acetic acid is sourced from PubChem (CID 70576587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).