(3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H32FN5O4 — CID 163204409

IUPAC(3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccc(-c2c(C)noc2C)cc1[C@@H](Nc1cc2c(cc1F)CN([C@H]1CCC(=O)NC1=O)C2=O)[C@H]1C[C@@H]1CN
InChIInChI=1S/C30H32FN5O4/c1-14-4-5-17(27-15(2)35-40-16(27)3)8-20(14)28(21-9-18(21)12-32)33-24-11-22-19(10-23(24)31)13-36(30(22)39)25-6-7-26(37)34-29(25)38/h4-5,8,10-11,18,21,25,28,33H,6-7,9,12-13,32H2,1-3H3,(H,34,37,38)/t18-,21+,25+,28-/m1/s1
InChIKeyXMBOGFWLJURGME-UTXWZIEWSA-N
MW545.62 g/mol
LogP3.91
Rot. Bonds7

About (3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163204409) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is (3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID163204409
Molecular FormulaC30H32FN5O4
Molecular Weight545.62 g/mol
Exact Mass545.24
IUPAC Name(3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccc(-c2c(C)noc2C)cc1[C@@H](Nc1cc2c(cc1F)CN([C@H]1CCC(=O)NC1=O)C2=O)[C@H]1C[C@@H]1CN
InChIInChI=1S/C30H32FN5O4/c1-14-4-5-17(27-15(2)35-40-16(27)3)8-20(14)28(21-9-18(21)12-32)33-24-11-22-19(10-23(24)31)13-36(30(22)39)25-6-7-26(37)34-29(25)38/h4-5,8,10-11,18,21,25,28,33H,6-7,9,12-13,32H2,1-3H3,(H,34,37,38)/t18-,21+,25+,28-/m1/s1
InChIKeyXMBOGFWLJURGME-UTXWZIEWSA-N
XLogP3.91
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163204409) is (3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccc(-c2c(C)noc2C)cc1[C@@H](Nc1cc2c(cc1F)CN([C@H]1CCC(=O)NC1=O)C2=O)[C@H]1C[C@@H]1CN.
What is the InChIKey of (3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XMBOGFWLJURGME-UTXWZIEWSA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-14-4-5-17(27-15(2)35-40-16(27)3)8-20(14)28(21-9-18(21)12-32)33-24-11-22-19(10-23(24)31)13-36(30(22)39)25-6-7-26(37)34-29(25)38/h4-5,8,10-11,18,21,25,28,33H,6-7,9,12-13,32H2,1-3H3,(H,34,37,38)/t18-,21+,25+,28-/m1/s1.
What are the key properties of (3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 545.62 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[[(S)-[(1S,2S)-2-(aminomethyl)cyclopropyl]-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methyl]amino]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163204409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).