(2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid

C31H29N3O7S — CID 10303859

IUPAC(2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H29N3O7S/c35-28(27-20-12-16-22(17-13-20)34(27)42(40,41)23-6-2-1-3-7-23)32-26(31(38)39)18-19-10-14-21(15-11-19)33-29(36)24-8-4-5-9-25(24)30(33)37/h1-11,14-15,20,22,26-27H,12-13,16-18H2,(H,32,35)(H,38,39)/t20?,22?,26-,27-/m0/s1
InChIKeyJZFJNTFYXXDWCM-KFFAGCAXSA-N
MW587.65 g/mol
LogP3.23
Rot. Bonds8

About (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid

(2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid (PubChem CID 10303859) has the molecular formula C31H29N3O7S and a molecular weight of 587.65 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
PubChem CID10303859
Molecular FormulaC31H29N3O7S
Molecular Weight587.65 g/mol
Exact Mass587.17
IUPAC Name(2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H29N3O7S/c35-28(27-20-12-16-22(17-13-20)34(27)42(40,41)23-6-2-1-3-7-23)32-26(31(38)39)18-19-10-14-21(15-11-19)33-29(36)24-8-4-5-9-25(24)30(33)37/h1-11,14-15,20,22,26-27H,12-13,16-18H2,(H,32,35)(H,38,39)/t20?,22?,26-,27-/m0/s1
InChIKeyJZFJNTFYXXDWCM-KFFAGCAXSA-N
XLogP3.23
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid (CID 10303859) is (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid is O=C(O)[C@H](Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid?
The InChIKey is JZFJNTFYXXDWCM-KFFAGCAXSA-N. The full InChI is InChI=1S/C31H29N3O7S/c35-28(27-20-12-16-22(17-13-20)34(27)42(40,41)23-6-2-1-3-7-23)32-26(31(38)39)18-19-10-14-21(15-11-19)33-29(36)24-8-4-5-9-25(24)30(33)37/h1-11,14-15,20,22,26-27H,12-13,16-18H2,(H,32,35)(H,38,39)/t20?,22?,26-,27-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid?
(2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid has a molecular weight of 587.65 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 10303859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).